概要
NTChem2013 を利用するためには，NTChem の実行ファイルが導入されている計算機センターのユーザーとして利用するか，開発代表者 (nakajima@riken.jp) に連絡して，利用者の計算機環境に NTChem のコンパイル済み実行ファイルを導入して用いるかのいずれかの方法がある．利用者の環境において利用したい場合は，開発者代表に連絡を取り相談するとよい．2015 年 7 月現在，NTChem が導入されている計算機センターは自然科学研究機構 岡崎共通研究施設 計算科学研究センター (RCCS) と公益財団法人 計算科学振興財団 (FOCUS) スパコンシステムだけであるが，順次導入していく計画である．
NTChem の詳細について
NTChem に関連する情報については，Web サイト
https://molsc.riken.jp/index.html
を参照するとよい．利用法の詳細や新しい情報を得るためには開発者と連絡をとるとよい．また，ユーザーは NTChem ユーザーメーリングリスト
ntchem@googlegroups.com
を登録の上，利用することが可能である．登録は開発代表者に連絡すること．
NTChem の文献と研究成果発表時の引用義務
NTChem を用いて得た成果を公表するときは Web サイト
https://molsc.riken.jp/ntchem_e.html
および、レビュー
T. Nakajima, M. Katouda, M. Kamiya, and Y. Nakatsuka, Int. J. Quantum Chem. 115,
349–359 (2015).
を引用してほしい．また，下記の機能を利用した場合は以下の論文を引用してほしい．
Douglas–Kroll
T. Nakajima and K. Hirao, J. Chem. Phys. 113, 7786–7789 (2000).
T. Nakajima and K. Hirao, Chem. Rev. 112, 385–402 (2012).
RESC
T. Nakajima and K. Hirao, Chem. Phys. Lett. 302, 383–391 (1999).
RI-MP2
M. Katouda and T. Nakajima, J. Chem. Theory Comput. 9, 5373–5380 (2013).
M. Katouda, A. Naruse, Y. Hirano and T. Nakajima, J. Comput. Chem. 37, 2623–2633(2017).
M. Katouda and T. Nakajima, J. Comput. Chem. 38, 489–507 (2017).
Quantum Monte Carlo
Y. Nakatsuka, T. Nakajima, M. Nakata, and K. Hirao, J. Chem. Phys. 132, 054102 (7pages) (2010).
Y. Nakatsuka, T. Nakajima, and K. Hirao, J. Chem. Phys. 132, 174108 (8 pages) (2010).

T. Nakajima and Y. Nakatsuka, in Practical Aspects of Computational Chemistry I: An
Overview of the Last Two Decades and Current Trends, edited by J. Leszczynski, M. K.
Shukla, H. de Rode (Springer), 293–317 (2012).
GFC
Y. Kurashige, T. Nakajima, and K. Hirao, J. Chem. Phys. 126, 144106 (4 pages) (2007).
M. A. Watson, Y. Kurashige, T. Nakajima, and K. Hirao, J. Chem. Phys. 128, 054105 (7pages) (2008).
Y. Kurashige, T. Nakajima, T. Sato, and K. Hirao, J. Chem. Phys. 132, 244107 (7 pages)(2010).
DL-FIND
J. Kästner, J. M. Carr, T. W. Keal, W. Thiel, A. Wander, and P. Sherwood, J. Phys. Chem.
A, 113, 11856–11865 (2009).
DFT-D3
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (19 pages)(2010).
S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32, 1456–1465 (2011).

NAMELIST &Control&Control は計算全体をコントロールするために必要なネームリストです．これには以下のような要素が含まれます．
Name
NCorePerIO
Symm[CHARACTER][INTEGER][CHARACTER]

Name [CHARACTER](default = ’ntchem’)
Name はプログラム中で使用される中間ファイル名のベースとして用いられます．
例えば，Name = ’Foo’と指定したインプットを用いる場合，基底関数の情報
は”Foo.Basis”，構造の情報は”Foo.Geom”というファイルから読み込まれます．
NTChem では共通の Name を含む複数のインプットを利用することで，プログラム間の連携をとります．例として以下のように RHF 計算を行った後，その分子軌道を用いて MP2 計算を行う場合のインプットを示します．
ファイル：h2o_rhf.inp&Control Name=’h2o_test’ /&scf SCFType=’RHF’, …, /(構造・基底の情報など)
ファイル：h2o_mp2.inp&Control Name=’h2o_test’ /(MP2 計算に必要な情報)
最初に”h2o_rhf.inp”を用いて scf を実行することで，RHF 分子軌道が”h2o_test.MO”というファイルに保存されます．インプットファイルの名前である”h2o_rhf”ではなく，Name に指定された”h2o_test”が利用されることに注意してください．続いて”h2o_mp2.inp”を用いて mp2 を実行することで，“h2o_test.MO”ファイルなどの情報を利用して，MP2 計算が行われます．

NCorePerIO [INTEGER] (default = 1)
THIS ITEM IS OBSOLESCENT.
NCorePerIO は，並列計算時のファイル IO を何個の CPU コアをまとめたグループ
で行うかを指定します．例えば NCorePerIO = 4 を指定した場合，8 コアでの並列計算であれば下図のように core0，core4 の 2 つの CPU コアがインプットファイル・
中間ファイルにアクセスし，他の CPU コアから情報を集約してファイルに書き込
む，または，情報を読み取って他の CPU コアに伝達します．NCorePerIO の値は計
算機環境と並列方式によって制限されます．
図：中間ファイルにアクセスする CPU コア (二重線のコアのみ中間ファイルにア
クセス)
NCorePerIO = 4
CPU コア core0 core1 core2 core3↕
ディスク 中間ファイル(Name.tmp)

core4 core5 core6 core7↕
中間ファイル(Name.tmp)

NCorePerIO の設定では，各計算機でのワークディレクトリを共有しているコア数に注意する必要があります．ワークディレクトリを共有するコア数が，(1) 全コア，
(2) 2 コア以上，(3) 1 コア，のそれぞれについて説明します．以下では MPI 並列の場 合 を 解 説 し ま す が ， MPI/OpenMP ハ イ ブ リ ッ ド 並 列 の 場 合 ，$OMP_NUM_THREADS 環境変数で指定された数で実際の CPU コア数を割っただ
けの CPU コアがあると考えて下さい．(例：京で$OMP_NUM_THREADS=8，16 ノード，128CPU コアの計算を行う場合，仮想的に 1 ノードあたり 1CPU コア，計 16コアとなります)(1) 全ノードでワークディレクトリが共有されている場合
NCorePerIO がノード数より小さいと，core0 と core4 が同名のファイルに書き込みを行うために正常に動作しません．この場合は NCorePerIO を全 CPU コア数と同じ値にしてください．
図：全ノードがワークディレクトリを共有している場合(誤)
NCorePerIO=4
CPU コア core0 core1 core2 core3↕
ディスク 中間ファイル(Name.tmp)

core4 core5 core6 core7↕

(正)NCorePerIO=8
CPU コア core0 core1 core2 core3↕
ディスク 中間ファイル(Name.tmp)

core4 core5 core6 core7(2) N ( > 1) 個の CPU コアがワークディレクトリを共有する場合
NCorePerIO < N では(1)と同様の問題が起こります．NCorePerIO は N の倍数に設定
してください．
(3) 各 CPU コアが各自のワークディレクトリを持つ場合
京でランクディレクトリを利用する場合などが，このパターンに該当します．
NCorePerIO は任意の値を利用できます．ただし NCorePerIO が小さい場合，IO 時
間が増加するのに加え，IO 担当コア (上記例での core0，core4) 間での通信が大規模になり，通信のオーバーヘッドが増加します．逆に NCorePerIO が大きい場合，ファイルの読み取り時の通信が増加します．

Symm[CHARACTER](default = ‘auto’)Symm は分子の対称性の取り扱い方を指定します．分子系の対称性が記述された
SymmLog ファイルを利用する場合にのみ，このオプションは意味を持ちます．ワークディレクトリに SymmLog ファイルが存在しない場合，分子系は C1 対称性を持つものとして扱われます．対称性を利用する場合，プログラム symmetry_ntqc を利用して SymmLog ファイルを生成し，ワークディレクトリにコピーした上でこのオプションを指定してください．オプションの要素としては，解析された分子系の対称性群 (SymmLog ファイルに記述されています) の部分群のうち，アーベル群を指定することが可能です (C1，Cs，Ci，C2，C2v，C2h，D2，D2h)．初期値’auto’では最も対称性の高い群を利用します．SymmLog ファイルは，Name の値に関わらず常に同一名称 (“SymmLog”) なので，複数の計算でワークディレクトリを共有している場合，他の計算の SymmLog ファイルから間違った情報を読み取ってしまう場合があります．この場合，ワークディレクトリを分けるか，Symm = ’C1’を明示的に指定してください．

計算対象系の指定計算の対象となる分子の構造，各原子に張られる基底関数及び有効内殻ポテンシ
ャル (ECP) は，タイトルと文字列”End”で囲まれた領域 (カード) で指定します．
Geom カード
Basis カード
Basis_***カード
ECP カード：分子の構造を指定するカード：基底関数を指定するカード：補助基底関数を指定するカード (Basis カードの説明参照)：有効内殻ポテンシャル (ECP) を指定するカード

これらのカードは全て原子名の指定を含み，Geom カードで指定された座標にある
各原子に対して，対応した原子名の基底関数, ECP が割り振られます．原子名の指定では大文字・小文字は区別されることに注意してください．
例：チタン原子に対する構造・基底・ECP の原子名指定

1.
2.
3.
4.

Geom カード
中での指定
Ti
ti
Ti
Ti

Basis カード
中での指定
Ti
ti
Ti
ti

ECP カード
中での指定
Ti
ti
TI
ti

(正)
(正)
(誤)
(誤)

1 の例では構造，基底, ECP の各カード内での原子名指定が”Ti”と揃っているので，
正しく情報が割り振られます．
2 の例では，全て小文字で“ti”と揃っているので正しく情報が割り振られます．
3 の例では，ECP カード中でのみ“TI”と全て大文字で指定されているため，構造カード中で”Ti”と指定された原子には基底関数は設定されますが，ECP は設定されません．
4 の例では，構造カード中では原子名を”Ti”と指定しているのに対して，基底・ECP カード内では”ti”と指定しているため基底関数・ECP 共に設定されません．
(注) NTChem のカード内では, 区切り文字としてタブの使用が出来ません. スペー
スによる区切りを利用してください.

分子構造の指定 (Geom カード)Geom カードは分子の座標を指定します．
書式
Geom
CAtom1
CentrX1
CentrY1
CentrZ1
CAtom2CentrX2
CentrY2
CentrZ2…
End
CAtom [CHARACTER]
原子の元素記号 (ダミー原子は‘X’もしくは’x’で指定)
CentrX, CentrY, CentrZ [REAL]
原子の x，y，z 座標 (数値の単位は&BasInp で指定)原子基底関数の指定 (Basis カード)
Basis カードは原子基底関数の指定に用います．
書式
Basis
CAtom1
CAngl1
NSgmt1
Expnt1
CCoef1
Expnt2
CCoef2…
CAngl2NSgmt2Expnt1
CCoef1…
****
CAtom2
…
****
…
****
End
CAtom [CHARACTER]
原子の元素記号CAngl [CHARACTER]
縮約関数の軌道角運動量 (S, P, D, F, ...)
NSgmt [INTEGER]
縮約関数を展開するプリミティブ Gauss 関数の数
Expnt [REAL]
プリミティブ Gauss 関数の指数
CCoef [REAL]
プリミティブ Gauss 関数の縮約係数“****”
当該元素の入力を完了
注意
NTChem は SP シェルには現在対応していません．SP シェルを含む基底関数系(Pople 基底系等) を用いる際には，S シェルと P シェルに分けて使ってください．
基底関数の並び順について
Cartesian 型: アルファベット順，例えば d 関数では，xx, xy, xz, yy, yz, zz．
Spherical 型: 昇降順，例えば d 関数では，-2, -1, 0, +1, +2．

各種補助基底の指定“Basis”カードに加えて，計算条件に応じて以下のような補助基底情報を入力することができます．
“Basis_GFC”: GFC 用の補助基底”Basis_GFCGrad”: GFC gradient 用の補助基底“Basis_ProjMO”: 射影 MO 用の基底
“Basis_MPCore”: Model potential の内殻の基底“Basis_ProjMP”: Model potential 用の補助基底“Basis_ProjQR”: QRel 用の補助基底 (通常は基底関数の短縮を外したもの)“Basis_RIJ”あるいは“Basis_RISCF”: RIDFT の Coulomb 用の補助基底“Basis_RIC”: RIMP2 の補助基底“Basis_PSFit”: PS 法における Fitting Basis 用の補助基底

ECP の指定
ECP カードで ECP の情報を指定できます．
書式
ECP
CAtom1LMax
ZCore
Title1
NSgmt1
NGauss1
Expnt1
CCoef1
NGauss2Expnt2
CCoef2…
Title2NSgmt2
NGauss1
Expnt1
CCoef1…
****
CAtom2…
****End
CAtom [CHARACTER]
原子の元素記号LMax [INTEGER]
最低軌道角運動量
ZCore [INTEGER]ECP で置き換える電子の数
Title [CHARACTER]
項のタイトル (任意)．“****”なら当該元素の入力を完了
NSgmt [INTEGER]
当該項を展開するプリミティブ Gauss 関数の数
NGauss [INTEGER]
プリミティブ Gauss 関数の軌道角運動量
Expnt [REAL]
プリミティブ Gauss 関数の指数
CCoef [REAL]
プリミティブ Gauss 関数の展開係数

NAMELIST &BasInp&BasInp は分子構造や基底関数の読み取りに関するネームリストです．
Units
GTOType
NormP
NormF
GTOType_GFC
NormP_GFC
NormF_GFC
IPrint[CHARACTER][CHARACTER][LOGICAL][LOGICAL][CHARACTER][LOGICAL][LOGICAL][INTEGER]

Units [CHARACTER](default = ’AU’)
Units = ‘AU’もしくは‘Bohr’を指定すると，Geom カードで指定された原子座標を原子単位で読み取ります．Units = ‘Ang’を指定すると，オングストローム単位で読み取ります．
GTOType [CHARACTER] (default = ’Spherical’)
GTOType = ‘Spherical’もしくは‘Cartesian’で，純粋な関数もしくはカーテシアン関数を用います．Basis_GFC と Basis_GFCGrad 以外の全ての基底関数系に適用されます．
NormP [LOGICAL] (default = .TRUE.)
NormP = .TRUE.が指定された場合，プリミティブ Gauss 関数を規格化します．
Basis_GFC と Basis_GFCGrad 以外の全ての基底関数系に適用されます．
NormF [LOGICAL] (default = ’TRUE’)
NormF = .TRUE.が指定された場合，縮約基底関数を規格化します．Basis_GFC とBasis_GFCGrad 以外の全ての基底関数系に適用されます．
GTOType_GFC [CHARACTER] (default = ’Spherical’)
GTOType と同様ですが，Basis_GFC と Basis_GFCGrad で指定された基底関数系に適用されます．
NormP_GFC [LOGICAL] (default = .TRUE.)
NormP と同様ですが，Basis_GFC と Basis_GFCGrad で指定された基底関数系に適用されます．
NormF_GFC [LOGICAL] (default = ’TRUE’)
NormF と同様ですが，Basis_GFC と Basis_GFCGrad で指定された基底関数系に適用されます．

IPrint [INTEGER] (default = 0)
プリントオプションです．IPrint = 0 はデフォルト出力．IPrint = 1 で原子座標が，IPrint = 2 以上で原子座標および原子間距離が追加出力されます．

ModuleBasInp

Function
This module controls the inputs for molecular specification.
Required NAMELIST&Control&BasInp

NAMELIST &BasInp
Parameters
Unit‘AU’ …
‘Ang’ …
‘Bohr’ …

select unit for atom coordinates in input file (default = ’AU’)
use atomic unit
use angstromuse Bohr (= ‘AU’)

GTOType‘Spherical’…
‘Cartesian’…

flag of Gaussian-type orbital (default = ’Spherical’)use Spherical Gaussian-type orbitals
use Cartesian Gaussian-type orbitals

NormP
T
…
F
…

flag to normalization for primitive Gaussian (default = ’T’)
do normalization
do not normalization

NormF
T
…
F
…

flag to normalization for basis function (default = ’T’)
do normalization
do not normalization

GTOType_GFC flag of Gaussian-type orbital for GFC calculation (default = ’Spherical’)‘Spherical’… use spherical Gaussian-type orbitals‘Cartesian’… use Cartesian Gaussian-type orbitals
NormP_GFC
T…
F…

flag to normalization for primitive Gaussian in GFC calculation (default = ’T’)
do normalization
do not normalization

NormF_GFC
T…
F…

flag to normalization for basis function in GFC calculation (default = ’T’)
do normalization
do not normalization

IPrintprint option (default = 0)ModuleMDInt1

Function
This module controls the one-electron integration calculations such as overlap, kinetic, nuclear attractive
interaction, and dipole moment.
Required NAMELIST&Control&MDInt1

NAMELIST &MDInt1
Parameters
CalDipflag for dipole moment integral calculation (default = .TRUE.); the origin of dipole
moment integrals is assumed to be a coordinate origin
F…
do not calculate dipole moment integralsT…
calculate dipole moment integrals
CalChgF…
T…

flag for Coulomb attraction integrals from point charges (default = .FALSE.)
do not calculate point charge integrals
calculate point charge integrals

Only1cT…
F…

flag for only one-center integrals for nuclear attraction
do use only one-center integration
do not use only one-center integration (default)

QRel1cT…
F…

flag for only one-center integrals for relativistic nuclear attraction
do use only one-center integration
do not use only one-center integration (default)

NDDO
T
…
F
…

Flag for the neglect of diatomic differential overlap (NDDO) method
do NDDO calculation
do not use only one-center integration (default)

ThrIntthreshold value of integration (default = 1.0D-15)

ThrPrimthreshold value of integration targeting primitive Gaussian (default = 1.0D-20)

ElcFldstrength of electrostatic field (default: ElcFld(1:3) = Zero)

QRelHam
NREL ….
DK1 …
DK2 …
DK3 …
RESC …
ZORA …
FPRA …
IORA …

flag for one-electron relativistic Hamiltonian calculation (default = ‘NREL’)
nonrelativistic
use first-order Douglas–Kroll (DK) method
use second-order Douglas–Kroll (DK) method
use third-order Douglas–Kroll (DK) method
use relativistic elimination of small components
use zeroth-order regular approximation
use free-particle regular approximation
use infinite-order regular approximation

ThrQRel9)threshold for linear dependency of relativistic Hamiltonian calculation (default = 1.0D-

CLightspeed of light (atomic unit) (default = 137.0359895D0)

FiniteT
F
IPrint…
…

flag to finite nuclear effect (default = .FALSE.)
do consider finite nuclear effectdo not consider finite nuclear effect (default)
print option (default = 0)ModuleECP

Function
This module controls the calculation for effective core potential integrals.
Required NAMELIST&Control&ECPNAMELIST &ECP
Parameters
IPrintprint option (default = 0)ModuleSOInt1

Function
This module controls the one-electron integration calculations with spin–orbit interaction.
Required NAMELIST&Control&SOInt1

NAMELIST &SOInt1
Parameters
SNSO
flag for screened-nuclear spin–orbit (SNSO) approximation for two-electron spin–orbit
contribution (default = .TRUE.)T…
use SNSO approximationF…
do not use SNSO approximation, that is, use bared one-electron SO integrals
Only1cT…
F…

flag for only one-center integrals for SO (default = .FALSE.)
do use only one-center integration
do not use only one-center integration (default)

FiniteTFflag to finite nuclear effect (default = .FALSE.)
do consider finite nuclear effectdo not consider finite nuclear effect (default)…
…

CLightspeed of light (atomic unit) (default = 137.0359895D0)

QRelHam
NREL …
DK1 …
BP…
ZORA …
IORA …

flag for spin–orbit calculations (default = ‘NREL’)= BP
use first-order Douglas–Kroll (DK) method
use Breit–Pauli approximation
use zeroth-order regular approximation
use infinite-order regular approximation

ThrQRel9)threshold for linear dependency of relativistic Hamiltonian calculation (default = 1.0D-

ThrIntthreshold value of integration (default =1.0D-15)

ThrPrimthreshold value of integration targeting primitive Gaussian (default = 1.0D-20)

IPrintprint option (default = 0)ModuleHuckelFunction
This module controls the extended Hückel calculation. This module mainly intends to generate the initial
MO guess for the succeeding SCF calculation. The current implementation is restricted to the noniterative and non-relativistic Hückel calculation. Even initial guess obtained this kind of calculation may
be available for the succeeding relativistic calculation.
Required NAMELIST&Control&HuckelPrepared input data files
Name.Basis
Name.Geom
Name.HCore
Name.Overlap
Name.NucRepl
Name.Charge (optionally)
Created output data files

NAMELIST &Huckel
Parameters
UHF
F
…
T
…
OrthType‘Cholesky’…
matrix‘Canonical’…
‘Symmetric’…

flag to indicate whether the spin unrestricted extended Hückel method is used
do not use the unrestricted extended Hückel (default)
use the unrestricted extended Hückel
orbital orthogonalization option (default = ‘Cholesky’)use Cholesky decomposition of the overlap matrix to obtain the orthogonalization
canonical orthogonalization
symmetrical orthogonalization

ThrOvlp
threshold for linear dependency of canonical orthonormal orbitals (default = 1.0D-6);
ThrOvlp is available only for OrthType = 'Canonical'
NOccA
0
…

number of electrons for alpha orbitals (default = 0)
automatically determine the number of electrons for the neutral molecule

NOccB
0
…

number of electrons for beta orbitals (default = 0)
automatically determine the number of electrons for the neutral molecule

IPrint0
1

print flag (default = 0)
normal printing
debug printing…
…

ModuleProjMO

Function
Required NAMELIST&Control&ProjMO
Prepared input data files
Created output data files

NAMELIST &ProjMO
ParametersUHF
flag to indicate the density matrix is calculated with spin-unrestricted HF (UHF) or KSDFT (UKS) methodF…
density matrix is calculated with spin-restricted HF (RHF) or KS-DFT (RKS) methodT…
density matrix is calculated with spin-unrestricted HF (UHF) or KS-DFT (UKS)
methodSOrbitF…
T…

flag to use the density matrix which includes spin–orbit interaction (default = .FALSE.)
the density matrix includes no spin–orbit interaction
the density matrix includes spin–orbit interaction

OrthMOF…
T…

flag to orthogonalize the molecular orbitals (default = .FALSE.)
do not orthogonalize the molecular orbitals
orthogonalize the molecular orbitals

OrthType‘Cholesky’…
matrix‘Canonical’…
‘Symmetric’…

method for orthogonalization of molecular orbitals (default = ‘Cholesky’)use Cholesky decomposition of the overlap matrix to obtain the orthogonalization

NOccA

number of electrons for alpha orbitals (default)

NOccB

number of electrons for beta orbitals (default)

canonical orthogonalization
symmetrical orthogonalization

ThrOvlp
threshold for linear dependency of canonical orthonormal orbitals (default = 1.0D-6);
ThrOvlp is available only for OrthType = 'Canonical'
ThrIntthreshold value of integration (default = 1.0D-15)

ThrPrimthreshold value of integration targeting primitive Gaussian (default = 1.0D-20)

IPrintprint flag (default = 0)ModuleProjDens

Function
Required NAMELIST&Control&ProjDens
Prepared input data files
Created output data files

NAMELIST &ProjDens
ParametersUHF
flag to indicate the density matrix is calculated with spin-unrestricted HF (UHF) or KSDFT (UKS) methodF…
density matrix is calculated with spin-restricted HF (RHF) or KS-DFT (RKS) methodT…
density matrix is calculated with spin-unrestricted HF (UHF) or KS-DFT (UKS)
methodSOrbitF…
T…

flag to use density matrix which includes spin–orbit interaction (default = .FALSE.)
the density matrix includes no spin–orbit interaction
the density matrix includes spin–orbit interaction

ThrInt(default = 1.0D-15)

ThrPrim(default = 1.0D-20)

IPrintprint flag (default = 0)ModuleSCF

Function
This module controls the calculation of Hartree–Fock (HF) and Kohn–Sham (KS) density functional
theory (DFT) energies. Closed shell and spin unrestricted HF and KS-DFT energies can be calculated aswell as open shell restricted (pseudo-canonical) energies.
Required NAMELIST&Control&SCF&DFT (optionally if DFT = .TRUE.)&DFTNum (optionally if DFT = .TRUE.)&Int2 (optionally if CoulType = ’Analy’ and/or ExchType = ’Analy’)&RIInt2 (optionally if CoulType = ’RI’)&FEFInp (optionally if CoulType = ’GFC’)&FMM (optionally if CoulType = ’GFC’)&ADPTInp (optionally if CoulType = ’GAP’, ’PSGAP’, ’PSGAP+1C’, ’PSGAP+3C’)&PSSCF (optionally if CoulType = ’PS’, ’PS+1C’, ’PS+3C’, ’PSGAP’, ’PSGAP+1C’, ’PSGAP+3C’
and/or ExchType = ’PS’, ’PS+1C’)&PSNum (optionally if CoulType = ’PS’, ’PS+1C’, ’PS+3C’, ’PSGAP’, ’PSGAP+1C’, ’PSGAP+3C’
and/or ExchType = ’PS’, ’PS+1C’)&COSMO (optionally if SCRFType = ’COSMO’)&ZRF (optionally if SCRFType = ’ZRF’)
Prepared input data files
Name.Basis
Name.Geom
Name.HCore
Name.Overlap
Name.NucRepl
Name.Charge (optionally)
Name.MO
Name.OrbEne (optionally if FON with smearing)
Created output data files

NAMELIST &SCF
Parameters
SCFType‘ ’ …
‘RHF’ …
‘UHF’ …
‘CUHF’ …
‘ROHF’ …

type of SCF wavefunction (default = ‘ ’)
‘RHF’ for even electrons and ‘UHF’ for odd electrons
restricted HF/DFT
unrestricted HF/DFT
constrained (pseudo-canonical) HF/DFT
restricted open HF/DFT

DFT
F
T

flag to carry out a DFT / UDFT calculation (default = .FALSE.)
Hartree–Fock SCF / UHF calculation
DFT / UDFT calculation…
…

SCRFType
trigger for continuum solvent model (default = ‘ ’)
‘ ’ …
gas-phase calculation‘ZRF’ …
Onsager's reaction field model‘COSMO’…
continuum solvent model COSMOSCRFType = ‘ZRF’ and ‘COSMO’ require NAMELIST &ZRF and &COSMO, respectively
DirectF…
T…

flag to indicate whether the direct or disk-base SCF is used (default = .TRUE.)
use disk-base SCF
use direct SCF

DiffDen= .TRUE.)F…
T…

flag to use the density difference technique to accelerate the SCF convergence (default
do not use the density difference technique
use the density difference technique

CoulType
computational type for two-electron Coulomb integrals (default = ‘Analy’)‘Analy’ …
analytical integrals‘RI’…
resolution of the identity (RI) approximation‘GFC’ …
Gaussian–finite elements Coulomb (GFC) approximation (Serial only)‘GAP’ …
Gaussian and plane-wave (GAP) method‘PS’…
pseudospectral (PS) method‘PS+1C’…
PS method including one-center-atomic analytic correction‘PS+3C’…
PS method including up to three-center-atomic analytic correction‘PSGAP’…
PS and GAP method‘PSGAP+1C’… PS and GAP method including one-center-atomic analytic correction‘PSGAP+3C’… PS and GAP method including up to three-center-atomic analytic correction‘None’ …
no Coulomb calculation
ExchType‘Analy’ …
‘RI’
…
‘PS’
…
‘PS+1C’…
‘None’ …

computational type for HF exchange integrals (default = ‘Analy’)
analytical integrals
resolution of the identity (RI) approximation (NYI)
pseudospectral method
PS method including one-center-atomic analytic correction
no exchange calculation

Skip1e= .FALSE.)
F…
T…

flag to skip the calculation of one-electron kinetic-energy and potential terms (default

Skip2eF…
T…

flag to skip the calculation of two-electron terms (default = .FALSE.)
calculate two-electron terms
skip calculation of two-electron terms

calculate one-electron terms
skip calculation of one-electron terms

Guessinitial orbital guess option (default = ‘ReadMO’)‘ReadMO’…
orbitals read from Name.MO file
‘ReadOnMO’… orthonormalized MOs read from Name.MO file
‘ReadDens’… density matrix read from Name.Dens file
‘HCore’ …
bare nucleus Hamiltonian orbitals‘GWH’ …
generalized Wolfsberg–Helmholtz‘Diagonal’…
this is available only for PDMSCF = T
OrthType‘Cholesky’…
matrix‘Canonical’…
‘Symmetric’…

orbital orthogonalization option (default = ‘Cholesky’)use Cholesky decomposition of the overlap matrix to obtain the orthogonalization
canonical orthogonalization
symmetrical orthogonalization

ThrOvlp
threshold for linear dependency of canonical orthonormal orbitals (default = 1.0D-6);
ThrOvlp is available only for OrthType = 'Canonical'
RstrctMOF…
T…

flag to select the restriction of orbital interchanges (default = .FALSE.)
do not restrict orbital interchanges
restrict orbital interchanges during the SCF calculation

AlterMOA(1), AlterMOA(2)interchange alpha MOs between AlterMOA(1) and AlterMOA(2) (default = 0, 0)
0, 0…
no interchange
AlterMOB(1), AlterMOB(2)interchange beta MOs between AlterMOB(1) and AlterMOB(2) (default = 0, 0)
0, 0…
no interchange
NOccA
0
…

number of electrons for alpha orbitals (default = 0)
automatically determine the number of electrons for the neutral molecule

NOccB
0
…

number of electrons for beta orbitals (default = 0)
automatically determine the number of electrons for the neutral molecule

ThrDenconvergence criterion for the density matrix (default = 1.0D-5)

ThrEneconvergence criterion for the total SCF energy (default = 1.0D-6)

MaxItermaximum number of iterations (default = 200)

MaxDIIS
maximum number of the DIIS error vectors (default = 6)
MaxDIIS = 0 indicates that no DIIS method is used
DIISType‘C1DIIS’…
‘C2DIIS’…

DIIS type (default = ‘C1DIIS’)
original C1-DIIS
C2-DIIS of Sellers

OnBasDIIS= .FALSE.)
F…
T…

flag to use orthogonalized atomic basis functions in the DIIS method (default

VShiftvalue of orbital energy shift for virtual orbitals (default = 0.1)

DynShiftF…
T…

flag to carry out a dynamic virtual shift (default = .FALSE.)
do not use the dynamic shift
use the dynamic shift

FacDampdamping factor used in the damping method (default = 0.4)

DynDampF…
T…

flag to carry out a dynamic damping (default = .FALSE.).
do not use the dynamic damping
use the dynamic damping of Zerner and Hehenberger

MaxDampN…

maximum number of iterations in the damping step (default = 0)
the damping scheme is used in the first N times in the SCF calculation

do not use orthogonalized atomic basis functions
use orthogonalized of atomic basis functions

MixDampflag to combine the damping scheme with the DIIS method (default = .FALSE.)F…
do not combine the damping method with DIIS
T…
combine the damping method with DIIS
MixDamp may be available to adopt the approach similar to the dynamical mixing method of Anderson
DEMSCFF…
T…

flag to select the direct energy minimization (default = .FALSE.)
do not use the direct energy minimization
use the direct energy minimization

FinDiagflag to diagonalize the Fock / KS matrix after the SCF calculation (default = .TRUE.)F…
diagonalize the Fock / KS matrix after the SCF calculationT…
do not diagonalize the Fock / KS matrix after the SCF calculation
FinDiag is available to obtain molecular orbitals and their energies for the diagonalization-free SCF
methodFOEneflag to calculate the first-order correction to the SCF energy (default = .FALSE.)F…
do not evaluate the first-order SCF energyT…
evaluate the first-order SCF energy
FOEne is available to perform the dual-level DFT calculation with MaxIter = 0
CoulEneF…
T…

flag to calculate the Coulomb energy individually (default = .FALSE.)
do not evaluate the Coulomb energy
evaluate the Coulomb energy

FONType‘ ’ …
‘Gauss’ …
‘Fermi’ …

broadening type for the fractional occupation number scheme (default = ‘
trigger for the conventional fixed occupation number approach
Gaussian broadening
Fermi broadening

WidFON

broadening parameter (default = 0.0)’)

FElecA
number of alpha electrons with the fractional number (default = 0.0)
0.0…
FElecA = NOccA
FElecA is prioritized over NOccA if FElecA is explicitly given
FElecB
number of beta electrons with the fractional number (default = 0.0)
0.0…
FElecB = NOccB
FElecB is prioritized over NOccB if FElecB is explicitly given
VarFON= .FALSE.)
F…
T…

flag to calculate the energy correction for the non-number conserving change (default

IPrint0
1

print flag (default = 0)
normal printing
debug printing…
…

number conserving change
non-number conserving change

ModuleSOSCF

Function
This module controls the calculation of Hartree–Fock (HF) and Kohn–Sham (KS) density functional
theory (DFT) energies. Closed shell and spin unrestricted HF and KS-DFT energies can be calculated aswell as open shell restricted (pseudo-canonical) energies.
Required NAMELIST&Control&SOSCF&DFT&DFTNum&Int2

NAMELIST &SOSCF
Parameters
Almost the same as &SCF

NAMELIST &Int2
Parameters
IntType‘Libint’ …
‘Libint2’…
‘MD4’ …
‘MD2’ …
‘DRK2’ …

specifies the method to evaluate electron repulsion integrals (ERI) (default = ‘Libint’)use Libint library ver. 1 (direct SCF only)
use Libint library ver. 2 (direct SCF only)
use McMurchie–Davidson method (direct or disk-oriented SCF)
use McMurchie–Davidson method (direct SCF)
useDupuis–Rys–King method (direct SCF)

SPType‘PH’ …
‘ACE’ …
‘Smash’ …

specifies the method to evaluate ERI involving only s and p functions (default = ‘PH’)
use Pople–Hehre method
use ACE (accompanying coordinate expansion) method
use Smash library based on Pople–Hehre and McMurchie-Davidson method

PScreenF…
T…

flag to invoke Schwarz integral prescreening in direct SCF (default = T)
do not use Schwarz prescreening
use Schwarz prescreening

Only1cF…
T…

flag to discard multicenter ERI (default = F)
do not discard multicenter ERI
compute only one-center ERI

Only2cF…
T…

flag to discard three- and four-center ERI (default = F)
do not discard three- and four-center ERI
compute only one- and two-center ERI

NDDO
flag to invoke NDDO (neglect of diatomic differential overlap) approximation tomolecular Hamiltonian (default = F)F…
do not use NDDOT…
use NDDO
ThrPrethreshold in Schwarz integral prescreening; this parameter has no effect when PScreen= F (default = 1.0D-12)
ThrIntthreshold for ignoring ERI in constructing Fock matrix; the same threshold is applied topreexponent factor (default = 1.0D-15)
ThrPrimthe products of primitives with preexponential factor less than ThrPrim are skipped(default = 1.0D-20)
Comments
IntType = ’Libint’ is faster than IntType = ’MD4’. For sp-type integrals, SPType = ’ACE’ is slightly
faster than SPType = ’PH’. The latter is always used for range-separated type integrals.

NAMELIST &RIInt2
Parameters
IntType‘Libint’ …
‘MD4’ …

specifies the method to evaluate three-center ERI (default = ”Libint”)
use Libint library ver. 1
use McMurchie–Davidson method

PScreenF…
T…

flag to invoke Schwarz integral prescreening in direct RI-SCF (default = T)
do not use Schwarz prescreening
use Schwarz prescreening

ThrPrethreshold in Schwarz integral prescreening; this parameter has no effect when PScreen= F (default = 1.0D-12)
ThrIntthreshold for ignoring ERI in constructing Fock matrix; the same threshold is applied topreexponent factor (default = 1.0D-15)
ThrPrim= 1.0D-20)

products of primitives with preexponential factor less than ThrPrim are skipped (default

NAMELIST &FEFInp
This NAMELIST includes information of finite element functions used in GFC method
Parameters
FEFNthShp
order of Shepard interpolation (default = 3)
1 – 5 are available values
FEFICutWF
N…

integer to control w.f. cutoff (default = 10)
Rthreshold = SQRT(N * ln10 / exponential)

FEFElmEdg

interval of elements in a.u. (default = 1.8D+0)

GFCPreCond“Chole” …

method of GFC preconditioning (default = “Chole”)
do Cholesky decomposition preconditioning

GFCMixSolv

method of MixSolv (default = “PCR”)

GFCFixSolv(default = ‘PCR’)GFCMixFix(default = ‘FixGT’)

GFCMixConvIni(default = 1.0D-12)
GFCMixConvFin(default = 1.0D-22)
GFCFixConvIni (default = 1.0D-22)
GFCFixConvFin (default = 1.0D-22)
GFCSOROmgGTF(default = 1.0D+0)GFCSOROmgFEF(default = 1.0D+0)GFCSORMaxIt (default = 10)
GFCBCEval“FMM” …
“Analy” …
“Skip” …

method to evaluate boundary condition in GFC method (default = “FMM”)
use fast multipole moment method
use analytical evaluation of electro static potential
skip evaluation

GFCSwitchDen (default = 1.0D-1)
GFCSwitchEne (default = 1.0D-1)
FEFBchEdg(default = 8)

FEFPotCut(default = 1.0D-99)

GFCICutPre(default = 13)

GFCIntThr(default = 11)

GFCGrdThr(default = 8)GFCSORConv (default = 10)

NAMELIST &FMM
This NAMELIST includes information of fast multipole method used in GFC method
Parameters
LMax(default = 4)

TLMax

(default = 12)

Algorithm
1
…
2
…
3
…
4
…
5
…

integer to indicate algorithm (default = 5)
do_Null
do_FQ
do_BQ
do_NLogN
do_FMMGrain(default = 1.0D0)

Dens_Screen(default = 1.0D-15)

Extent_Min(default = 1.0D-3)

FEDim(default = 10)

LIPN(default = 2)

NAMELIST &ADPTInp
This NAMELIST includes information of Adaptive density partitioning technique (ADPT) used in GAP
methodParameters
ErrThr_Initialerror threshold in ADPT (default = 1.0D-8)

ErrThr_Finalerror threshold in ADPT, but not used now (default = 1.0D-8)

CubEdg(default = 2.0D-01)

ICut(default = 15)

IEFTyp1…
2…
3…

method to constrict the extended box in GAP method (default = 2)
exact but inefficient
small Error but efficientmanually

NBchEg(default = 5)

ITol(default = 15)

ITail(default = 15)

CubScale(default = 3)

NAMELIST &PSSCF
Parameters
PSFit
F
…
T
…

flag to invoke fitting basis in PS method (default = T)
do not use fitting basis
use fitting basis

PSFitInCore
F)
F
…
T
…

flag to keep the part of dealiasing matrix on memory space in PS fitting basis (default =ThrIntthreshold value of integration (default = 1.0D-15)

ThrPrimthreshold value of integration targeting primitive Gaussian (default = 1.0D-20)

IPrint0
1…
…

do not keep the part of dealiasing matrix on memory space, i.e., do file I/O
keep the part of dealiasing matrix on memory space

print option (default = 0)
normal printing
additional information is printed out

NAMELIST &PSNum
Parameters
GridType
grid type (default = ‘Prune’)‘Prune’ …
prune scheme based on Ledbedev's grid
‘Lebedev’…
Ledbedev's grid
‘Adaptive’…
adaptive grid of Krack and Koster
Prune sets of grids are implemented for (NRad, NAng) = (35, 110), (50, 194), (75, 194), (75, 302), (99,590)
QuadRad‘EulMac’…
‘GauChe’…

quadrature type for radial part (default = ‘EulMac’)Euler–MacLaurin quadrature
Gauss–Chebyshev quadrature

CellType‘SSF’ …
‘Becke’ …

atomic partition function (default = ‘SSF’)
scheme of Stratmann, Scuseria, and Frisch
Becke’s scheme

NRadnumber of radial integration points in Ledbedev or prune grid (default = 99)

NAngnumber of angular integration points in Ledbedev or prune grid (default = 590)

GrdToltolerance for the numerical integration in the adaptive grid scheme (default = 1.0D-5)

BatchType0…
1…

method to store grid points into a batch (default = 0)
store crude grid points into a batch
do sorting of grid points before storing into a batch

GridInCore
F…
T…

flag to keep grid batches on memory space (default = F)
do not keep grid batches on memory space, i.e., do file I/O
keep grid batches on memory space

NAMELIST &DFTNum
Parameters
GridType
grid type (default = ‘Prune’)‘Prune’ …
prune scheme based on Ledbedev's grid
‘Lebedev’…
Ledbedev's grid
‘Adaptive’…
adaptive grid of Krack and Koster
Prune sets of grids are implemented for (NRad, NAng) = (35, 110), (50, 194), (75, 194), (75, 302), (99,590)
QuadRad‘EulMac’…
‘GauChe’…

quadrature type for radial part (default = ‘EulMac’)Euler–MacLaurin quadrature
Gauss–Chebyshev quadrature

CellType‘SSF’ …
‘Becke’ …

atomic partition function (default = ‘SSF’)
scheme of Stratmann, Scuseria, and Frisch
Becke’s scheme

NRadnumber of radial integration points in Ledbedev or prune grid (default = 99)

NAngnumber of angular integration points in Ledbedev or prune grid (default = 590)

GrdToltolerance for the numerical integration in the adaptive grid scheme (default = 1.0D-5)

BatchType0…
1…

method to store grid points into a batch (default = 0)
store crude grid points into a batch
do sorting of grid points before storing into a batch

NAMELIST &DFT
XCType, XType, CType に含まれる parameter は fix されている．HFFac, RSMu, RSFac などを変えたい場合は XFun と CFun を使う．
TAUHCTH, TAUHCTHHYB が抜けている．神谷君
Parameters
DFTFunT…
F…

flag to select the DFT routine (default = T)use exchange correlation functionals in dftfun_lib
use exchange correlation functionals in dft_lib

XCType‘HCTH’‘HCTH120’‘HCTH147’‘HCTH407’‘B3LYP’‘B97’‘B971’‘B972’‘B97D’'M06''M06_L''M06_HF''M06_2X''VS98’‘wB97''wB97X''wB97XD'‘CAMB3LYP’‘BNL07’‘LCPBE’‘LCwPBE’‘EDF1’‘FT97’‘LCTPSS’‘tauHCTH’‘tauHCTHhyb’‘TPSS’

flag to select standalone DFT exchange correlation functional[1], (GGA)[2], (GGA)[2], (GGA)[3], (GGA)[4], (GGA), (Hybrid)[5], (GGA), (Hybrid)[1], (GGA), (Hybrid)[7], (GGA), (Hybrid)[8], (GGA)[9], (meta-GGA), (Hybrid)(DFTFun=.T. only)[10], (meta-GGA)(DFTFun=.T. only)[11], (meta-GGA), (Hybrid)(DFTFun=.T. only)[9], (meta-GGA), (Hybrid)(DFTFun=.T. only)[12], (meta-GGA)(DFTFun=.T. only)[13], (GGA), (LC)(DFTFun=.T. only)[13], (GGA), (LC), (Hybrid)(DFTFun=.T. only)[14], (GGA), (LC), (Hybrid)(DFTFun=.T. only)[15], (GGA), (LC), (Hybrid)(DFTFun=.T. only)[16], (GGA), (LC)(DFTFun=.T. only)[21], (GGA), (LC)(DFTFun=.T. only)[22], (GGA), (LC)(DFTFun=.T. only)

XType
‘LDA’
’SLATER’‘B88’‘BECKE’‘PW91’‘PBE’‘LCB88’‘LCLDA’flag to select DFT exchange functionals[17], (LDA)[17], (LDA)[18], (GGA)[18], (GGA)[19], (GGA)[20], (GGA)[21], (GGA), (LC)[21], (LDA), (LC)‘LCPBE’‘LCwPBE’‘B3’‘FT97B’‘MPW91’[21], (GGA), (LC)[22], (GGA), (LC)CType
'VWN5''VWN5RPA''VWN1RPA''PZ81''PW92''P86''LYP''PW91''PBE''OP'

flag to select DFT correlation functionals[23], (LDA)[23], (LDA)[23], (LDA)[24], (LDA)[25], (LDA)[26], (GGA)[27], (GGA)[19], (GGA)[20], (GGA)[28], (GGA). this functional must be used with ‘B88’ or ‘LCB88’ exchange functional

XFunflag to specify combined exchange functionals

CFunflag to specify combined correlation functionals

XFac

mixing factors of exchange functionals

CFacmixing factors of correlation functionals

HFFacscaling factors of Hartree–Fock exchange

RSMu
a parameter for the long range correction scheme; this keyword applies only when theexchange functional is range-separated type functional
RSFacscaling factors of Long-range Hartree–Fock exchange; this keyword applies only whenthe exchange functional is range-separated type functional
Comments(LDA): LDA type functionals, (GGA): GGA type functionals, (meta-GGA): meta-GGA type functionals,(Hybrid) hybrid-type functional, (LC): long-range corrected functionals
References[1] F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998).
[2] A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik. J. Chem. Phys. 112, 1670 (2000).
[3] A. D. Boese and N. C. Handy, J. Chem. Phys. 114, 5497 (2001).
[4] A. D. Becke, J. Chem. Phys. 98, 5648 (1993). This functional could be specified as (XFun =B88GGA, LDA, CFun = LYP, VWN5, XFac = 0.72, 0.80, CFac = 0.81, 0.19, HFFac = 0.20).
[5] A. D. Becke, J. Chem. Phys. 107, 8554 (1997).
[6] F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998).
[7] P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115, 9233 (2001).
[8] S. Grimme, J. Comp. Chem. 27, 1787 (2006).
[9] Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008).
[10] Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006).

[11] Y. Zhao and D. G. Truhlar, J. Phys. Chem. A, 110, 5121 (2006); Y. Zhao and D. G. Truhlar, J. Phys.
Chem. A, 110, 13126 (2006).
[12] T. van Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998).
[13] J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008).
[14] J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008).
[15] T. Yanai, D. Tew, and N. Handy, Chem. Phys. Lett. 393, 51 (2004).
This functional could be specified as (XFun = LCB88, B88, CFun = LYP, VWN5, XFac = 0.46, 0.35,
CFac = 0.81, 0.19, HFFac = 0.19, LCMu = 0.33, LCFac = 0.46)[16] E. Livshits and R. Baer, Phys. Chem. Chem. Phys. 9, 2932 (2007).
[17] J. C. Slater and K. H. Johnson, Phys. Rev. B 5, 844 (1972).
[18] A. D. Becke, Phys. Rev. A 38, 3098 (1988).
[19] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C.
Fiolhais, Phys. Rev. B 46, 6671 (1992).
[20] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396 (1997).
[21] H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001).
[22] O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006).
[23] S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
[24] J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
[25] J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
[26] J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
[27] C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
[28] T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999); 111, 5656 (1999).

ModuleSCFGradFunction
This module controls the gradient calculation. This module can be usually employed after the selfconsistent calculation (SCF) (see also SCF module).
Required NAMELIST&Control&SCF&SCFGradNAMELIST &SCFGrad
Parameters
CoulDType‘ ’ …
‘Analy’ …
‘RI’…

flag for Coulomb integration (default = ‘ ’)use the same method as the previous SCF calculation
use analytical method for Coulomb-type integration
use resolution-of-identity (RI) approximation

ExchDType‘ ’ …
‘Analy’ …

flag for exchange integration (default = ‘ ’)use the same method as the previous SCF calculation
use analytical method for exchange-type integration

Grad
T
F

flag to gradient calculation (default = .TRUE.)
calculate energy gradient
do not calculate energy gradient…
…

GradGFC
T…
F…

flag to GFC gradient calculation (default = .FALSE.)
do GFC gradient calculation
do not GFC gradient calculation

DenOnlyT…
F…

(default = .FALSE.)

ReadDenEW
T…
F…

(default = .FALSE.)

DenNR
F
…
T
…

flag to use nonrelativistic density in the relativistic gradient (default = .FALSE.)
do not use nonrelativistic density in the relativistic gradientuse nonrelativistic density in the relativistic gradient

IPrintprint option (default = 0)ModuleSOSCFGrad

Function
This module controls the gradient calculation with spin–orbit interaction. This module can be usuallyemployed after the self-consistent calculations (SCF) with SO interaction.
Required NAMELIST&Control&SCF&SOSCF&SOSCFGrad

NAMELIST &SOSCFGrad
Parameters
CoulDType‘ ’ …
‘Analy’ …
‘RI’…

flag for Coulomb integration (default = ‘ ’)use the same method as the previous SOSCF calculation
use analytical method for Coulomb-type integration
use resolution-of-identity (RI) approximation

ExchDType‘ ’ …
‘Analy’ …

flag for exchange integration (default = ‘ ’)use the same method as the previous SOSCF calculation
use analytical method for exchange-type integration

Grad
T
F

flag to gradient calculation (default = .TRUE.)
calculate energy gradient
do not calculate energy gradient…
…

GradGFC
T…
F…

flag to GFC gradient calculation (default = .FALSE.)
do GFC gradient calculation
do not GFC gradient calculation

DenOnlyT…
F…

(default = .FALSE.)

ReadDenEW
T…
F…

(default = .FALSE.)

DenNR
F
…
T
…

flag to use nonrelativistic density in the relativistic gradient (default = .FALSE.)
do not use nonrelativistic density in the relativistic gradientuse nonrelativistic density in the relativistic gradient

IPrintprint option (default = 0)

NAMELIST &Int1D
Parameters
ThrIntthreshold value of integration (default = 1.0D-15)

ThrPrimthreshold value of integration targeting primitive Gaussian (default = 1.0D-20)

IPrintprint option (default = 0)

NAMELIST &Int2D
Parameters
Int2DType
Libint …
Libint2 …
DenScreen(default = T)F…
T…

specifies the method to evaluate ERI derivatives (default = ’Libint’)use Libderiv library ver. 1
use Libderiv library ver. 2
flag to invoke ERI derivatives prescreening using two-particle density matrix elements
do not use prescreening
use prescreening

DenCutthreshold for ignoring ERI derivatives in integral prescreening; this parameter has noeffect when DenScreen = F (default = 1.0D-13)
DTolproducts of four primitives with preexponential factor multiplied by contraction
coefficients less than DTol are skipped; this parameter has no effect when DenScreen = F (default =1.0D-12)ThrIntproducts of four primitives with preexponent factor less than ThrInt are skipped(default = 1.0D-15)
ThrPrim= 1.0D-20)

products of primitives with preexponential factor less than ThrPrim are skipped (default

NAMELIST &RIInt2D
Parameters
Int2DType‘Libint’ …

specifies the method to evaluate three-center ERI derivatives (default =”Libint”)
use Libderiv library ver. 1

ThrIntproducts of four primitives with preexponent factor less than ThrInt are skipped(default = 1.0D-15)
ThrPrim= 1.0D-20)

products of primitives with preexponential factor less than ThrPrim are skipped (default

ModuleTDDFT

Function
This module controls the calculation of molecular excitation energies by time-dependent density
functional theory computations (or time-dependent Hartree–Fock, also known as the Random Phase
Approximation).
Required NAMELIST&Control&TDDFT&DFT (optionally if DFT = .TRUE.)&DFTNum (optionally if DFT = .TRUE.)&Int2 (optionally if CoulType = ’Analy’ and/or ExchType = ’Analy’)
Input files
Name.Basis
Name.Geom
Name.SCF_Info
Name.MO
Name.Overlap
Name.OrbEne
Name.OccNum
Name.Dipole
Name.SymInfo
Output files
Name.TDDFT_Info
Name.TDEne
Name.TDVec1
Name.TDVec2

NAMELIST &TDDFT
Parameters
NStatesnumber of excited states to be solved (default = 1)

CIType‘CIS’ …
‘RPA’ …

flag to whether the full TDDFT or the Tamm/Dancoff approximation is used
Tamm/Dancoff approximation
full TDDFT

Tripletflag to calculate triplet excited states; this keyword applies only when the reference is a
closed shell (default = F)T…
calculate both singlet and triplet excited statesF…
calculate only singlet excited states
NFrzOA

number of frozen alpha occupied orbitals (default = 0)

NFrzOB

number of frozen beta occupied orbitals (default = 0)

NFrzVA

number of frozen alpha virtual orbitals (default = 0)

NFrzVB

number of frozen beta virtual orbitals (default = 0)

NActCoreA

number of active alpha core orbitals (default = 0)

NActCoreB

number of active core beta core orbitals (default = 0)

NBlocknumber of trial vectors contracted with integrals (default = 1)

MaxItermaximum number of iterations in Davidson diagonalization (default = 200)

MaxSubmaximum number of subspace for Davidson diagonalization (default = 600)

ThrConv
1.0D-05)

convergence threshold for residual vectors in Davidson diagonalization (default =IPrint0

print flag (default = 0)
normal printing…

PrintCD
Full rotational strength tensor elements, relevant for circular dichroism of oriented
molecules, are printed along with normal scalar contributions of the rotational strength (length andvelocity forms). They are given in 10-40 CGS unit. In addition, velocity form of dipole transition
moments, orbital angular moments (magnetic dipole moments), and quadrupole transition moments(length and velocity forms) are printed in atomic unit with associated oscillator strengths. The length
quadrupole transition moments are not traceless in this module. In order to activate this option,
CalDip=T should be set in the NAMELIST &MDInt1. For definition of transition moments and tensors,see Hansen and Bouman, Adv. Chem. Phys. 44 545 (1980).
T…
print quantities related circular dichroism as described aboveF…
print only length form of dipole transition moments

ModuleSOTDDFT

Function
This module controls the calculation of molecular excitation energies by spin-orbit time-dependent
density functional theory computations.
Required NAMELIST&Control&SOTDDFT&DFT (optionally if DFT = .TRUE.)&DFTNum (optionally if DFT = .TRUE.)&Int2 (optionally if CoulType = ’Analy’ and/or ExchType = ’Analy’)
Input files
Name.Basis
Name.Geom
Name.SOSCF_Info
Name.MO
Name.Overlap
Name.OrbEne
Name.OccNum
Name.Dipole
Name.SymInfo
Output files
Name.SOTDDFT_Info
Name.SOTDEne
Name.SOTDVecNAMELIST &SOTDDFT
Parameters
NStatesnumber of excited states to be solved (default = 1)

CIType‘CIS’ …

flag to whether the full TDDFT or the Tamm/Dancoff approximation is used
Tamm/Dancoff approximation (default)

NonColF)
T…
F…

flag to whether the non-collinear spin-flip TDDFT calculation is performed (default =NFrzOA

number of frozen alpha occupied orbitals (default = 0)

NFrzOB

number of frozen beta occupied orbitals (default = 0)

NFrzVA

number of frozen alpha virtual orbitals (default = 0)

NFrzVB

number of frozen beta virtual orbitals (default = 0)

NActCoreA

number of active alpha core orbitals (default = 0)

NActCoreB

number of active core beta core orbitals (default = 0)

NBlocknumber of trial vectors contracted with integrals (default = 1)

MaxItermaximum number of iterations in Davidson diagonalization (default = 200)

MaxSubmaximum number of subspace for Davidson diagonalization (default = 600)

ThrConv
1.0D-05)

convergence threshold for residual vectors in Davidson diagonalization (default =IPrint0

print flag (default = 0)
normal printing…

perform non-collinear spin-flip TDDFT calculation
does not perform non-collinear spin-flip TDDFT calculation (not yet implemented)

PrintCD
Full rotational strength tensor elements, relevant for circular dichroism of oriented
molecules, are printed along with normal scalar contributions of the rotational strength (length andvelocity forms). They are given in 10-40 CGS unit. In addition, velocity form of dipole transition
moments, orbital angular moments (magnetic dipole moments), and quadrupole transition moments(length and velocity forms) are printed in atomic unit with associated oscillator strengths. The length
quadrupole transition moments are not traceless in this module. In order to activate this option,
CalDip=T should be set in the NAMELIST &MDInt1. For definition of transition moments and tensors,see Hansen and Bouman, Adv. Chem. Phys. 44 545 (1980).
T…
print quantities related circular dichroism as described aboveF…
print only length form of dipole transition moments

ModuleTDGradFunction
This module controls the analytic gradient calculation for the excitation energies from a time-dependent
density functional theory calculation
Required NAMELIST&Control&DFT (optionally if DFT = .TRUE.)&DFTNum (optionally if DFT = .TRUE.)&Int2&Int2D (optionally if CoulDType = ’Analy’ and/or ExchDType = ’Analy’)&TDGradInput files
Name.Basis
Name.Geom
Name.SCF_Info
Name.MO
Name.DenEW (optionally if ReadDenEW = .TRUE.)
Name.OrbEne
Name.OccNum
Name.TDDFT_Info
Name.TDEne
Name.TDVec1
Name.TDVec2
Output files
Name.ExGrad.(State)

NAMELIST &TDGrad
Parameters
Roottarget excited-states used for the geometrical derivative calculation (default = 1)

ThrConv
convergence threshold for residual vectors in the solution of the Z-vector equations(default = 1.0D-05)
MaxItermaximum number of iterations in solving the Z-vector equations (default = 200)

ReadDenEW
‘T’
…
‘F’
…

flag to ground-state energy-weighted density matrix (default = .FALSE.)
read from Name.DenEW fileconstruct energy-weighted density matrix

NBlocknumber of trial vectors contracted with integrals (default = 1)

TotGradflag to whether total excited-state gradients or difference energy gradients arecalculated (default = .TRUE.)‘T’…
total excited-state gradients‘F’…
difference energy gradients
CoulDType‘Analy’ …

flag for Coulomb integration (default = ‘Analy’)
use analytical method for Coulomb-type integration

ExchDtyp‘Analy’ …

flag for Exchange integration (default = ‘Analy’)
use analytical method for Exchange-type integration

Grad
T
F

flag to gradient calculation (default = .TRUE.)…
…

IPrint0…

print flag (default = 0)
normal printing

Comments‘DFTFun’ in NAMELIST &DFT must be .TRUE.

ModuleDFTD3Function
This module controls the DFT-D empirical dispersion correction calculation of the energy and its
analytic gradient for density functional theory and Hartree–Fock calculations. This module contains
interface to the DFTD3 program developed by S. Grimme, which is freely downloadable from webpage(http://toc.uni-muenster.de/DFTD3) under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 1.
Required NAMELIST&Control&DFTD3
Input files
Name.Geom
Name.TotEne
Name.Grad
Name.SCF_Info
Output files
Name.TotEne
Name.Grad

NAMELIST &DFTD3Parameters
Energy‘T’…
‘F’…

flag to perform DFT-D energy calculation (default = .TRUE.)
perform DFT-D energy calculation
skip DFT-D energy calculation

Echo
‘T’
‘F’

…
…

flag to control print out option (default = .TRUE.)
print out detailed information
disable print out

Grad
‘T’
‘F’

…
…

flag to perform DFT-D gradient calculation (default = .TRUE.)
perform gradient calculation
skip gradient calculation…
…

flag to performs a detailed analysis of pair contributions (default = .FALSE.)
perform detailed analysis
skip detailed analysis

Anal
‘T’
‘F’

Func
‘bp86’‘blyp’‘b97d’‘pbe’‘mpwlyp’‘b3lyp’‘b3pw91’‘bh-lyp’‘camb3lyp’‘pbe0’‘wb97xd’‘m06’‘m06l’‘m062x’‘m06hf’‘b2-plyp’‘b2gp-plyp’‘mpw2-plyp’‘LCwPBE’flag to select DFT exchange correlation functional (default = ‘’)Version
2
…
3
…
4
…

flag to control version (default = 4)
Switch to old DFT-D2 version
Switch to DFT-D3 version 3
Switch to DFT-D3 version 4 (version 3 with Becke–Johnson (BJ) damping)

Comments
Func flag should be specified to match the DFT exchange correlation functional specified in &DFT
namelist. Correcting Hartree–Fock results is only recommended with BJ-damping. DFTD3 must be
calculated after SCFGrad/SOSCFGrad when energy gradients are required with Grad = T.

ModuleMP2

Function
This module controls the calculation of the Møller–Plesset energy correction in the second order. It
works for spin-restricted closed-shell Hartree–Fock (RHF) wavefunctions (RMP2), spin-unrestricted
open-shell HF (UHF) wavefunctions (UMP2), and spin-restricted open-shell HF (ROHF) wavefunctions(ROHF-MP2). The resolution of identity approximation MP2 (RI-MP2) is available for RMP2, UMP2,
and ROHF-MP2 energies.
The same MP2 correction may be calculated with the CC program (the input of which is described in
Module CC). The MP2 module is preferable to the CC module when dealing with large systems. The
present program has been used for MP2 calculations involving up to 250 basis functions and RI-MP2
calculations involving up to 10000 basis functions.
Required NAMELIST&Control&MP2&Int2&RIInt2
Prepared input data files
Name.Basis
Name.Basis_RIC (only required for RI-MP2 calculations)Name.Geom
Name.SCF_Info
Name.TotEne
Name.MO
Name.OrbEne
Created output data files
Name.TotEne
Name.TotEne_MP2

NAMELIST &MP2
Parameters
MP2TypeDirect …
RIMP2 …
RI…

keyword for selecting type of MP2 calculation (default = ‘Direct’)direct MP2 calculation
RI-MP2 calculation
RI-MP2 calculation

MP1
F
T

flag to carry out a MP1 calculation (default = .FALSE.)
not performing MP1 calculation
performing MP1 calculation…
…

NFrzOA0)number of core (occupied) alpha orbitals excluded from the MP2 calculation (default =NFrzOB0)number of core (occupied) beta orbitals excluded from the MP2 calculation (default =NFrzVA

number of virtual alpha orbitals excluded from the MP2 calculation (default = 0)

NFrzVB

number of virtual beta orbitals excluded from the MP2 calculation (default = 0)

COSFac1.0D+00)

scaling factors of opposite-spin contributions of MP2 correlation energy (default =CSSFac1.0D+00)

scaling factors of same-spin contributions of MP2 correlation energy (default =RIOrthTypekeyword for selecting scheme for inversion of a two-center matrix of auxiliary basis
integrals in RI-MP2 calculations (default = ‘Cholesky’)‘Cholesky’… use Cholesky decomposition based scheme‘Canonical’… use canonical orthogonalization based scheme
ThrRI
threshold for linear dependency of auxiliary basis functions on inversion of a twocenter matrix of auxiliary basis integrals in RI-MP2 calculations (default = 1.0D-6); ThrOvlp is available
only for RIOrthType = 'Canonical'
MP2BatchLv
batch)

selecting the size of batch of orbitals in the MP2 calculation (default = 0: use single

InCoreF…
T…

flag to carry out a in-core RI-MP2 calculation (default = .FALSE.)
not performing in-core RI-MP2 calculation
performing in-core RI-MP2 calculation

VPairflag to carry out a RI-MP2 parallel calculation based on the virtual orbital based MPI
task distribution (default = .TRUE.)
performing MP2 parallel calculation with occupied orbital task distribution
performing MP2 calculation with virtual orbital task distribution

F
T
IPrint…
…

print flag (default = 0)

0
1

…
…

normal printing
additional information is printed out

Comments about memory control
The user should take care of the size of required main memory requirements when MP2 calculations are
performed.
In the case of direct MP2 calculations (MP2Type = ‘Direct’), ovn2/no words of main memory are
required. (o: number of occupied orbitals, v: number of virtual orbitals, n: number of basis functions, no:number of occupied orbital batch). The user can control total memory requirements by setting
MP2BatchLv that corresponds to the number of occupied orbital batches no = 2MP2BatchLv. The default is
MP2BatchLv = 0 for the best computational performance using available memory as much as possible
and avoiding multiple computation of four-center atomic orbital integrals. However, this default is notsuitable for the calculations of large molecules where the required memory sizes exceed the limit ofavailable memory sizes. To reduce the required memory sizes less than available memory sizes, the user
should increase MP2BatchLv from 0 to larger numbers.
In the case of semi-direct RI-MP2 calculations (MP2Type = ‘RIMP2’ and InCore=F), ovnx/(pnv) wordsof main memory (nv: number of virtual orbital batch, nx: number of auxiliary basis functions, p: numberof processor nodes) are required. The user can control total memory requirements by setting
MP2BatchLv that corresponds to the number of occupied orbital batches nv = 2MP2BatchLv. The default is
MP2BatchLv = 0 for the best computational performance using available memory as much as possible.
However, this default is not suitable for the calculations of large molecules where the required memory
sizes exceed the limit of available memory sizes. To reduce the required memory sizes less thanavailable memory sizes, the user should increase MP2BatchLv from 0 to larger numbers.
For the efficient RI-MP2 calculations of massively parallel supercomputers such as k computer, the user
can use full in-core RI-MP2 scheme that is faster than semi-direct RI-MP2 by setting InCore = T. Notethat the required memory size of full in-core RI-MP2 calculations is 2ovnx/p words and should notexceed the available memory sizes.

ModuleMP2GradFunction
This module controls the density matrix and analytical energy gradient calculation at MP2 level. This
module can be usually employed after the self-consistent field (SCF) calculation. Properties like atomic
populations, electric moments, and electric static potentials at the MP2 level can be calculated using theMP2 density matrix after the MP2 gradient calculation. At present, RI-MP2 analytical energy gradientcalculation with RHF reference is available. Frozen core and virtual orbitals are not supported.
Required NAMELIST&Control&MP2GradPrepared input data files
Name.Basis
Name.Basis_RIC (only required for RI-MP2 calculations)Name.Geom
Name.SCF_Info
Name.TotEne
Name.MO
Name.OrbEne
Name.Dens
Created output data files
Name.Dens
Name.TotEne
Name.Grad

NAMELIST &MP2Grad
Parameters
Grad
T
…
F
…

flag to gradient calculation (default = .TRUE.)
calculate energy gradient
do not calculate energy gradient and only calculate MP2 density matrix

MP2Type
RIMP2 …
RI…

keyword for selecting type of MP2 gradient calculation (default = ‘RIMP2’)
RI-MP2 calculation
RI-MP2 calculation

RIOrthTypekeyword for selecting scheme for inversion of a two-center matrix of auxiliary basis
integrals in RI-MP2 calculations (default = ‘Cholesky’)‘Cholesky’… use Cholesky decomposition based scheme‘Canonical’… use canonical orthogonalization based scheme
ThrRI
threshold for linear dependency of auxiliary basis functions on inversion of a twocenter matrix of auxiliary basis integrals in RI-MP2 calculations (default = 1.0D-6); ThrOvlp is available
only for RIOrthType = 'Canonical'
MP2BatchLv
batch)

selecting the size of batch of orbitals in the MP2 calculation (default = 0: use single

MaxIterCPHF
100)

maximum number of coupled perturbated Hartree-Fock (CPHF) iterations (default =ThrConvCPHF convergence threshold for CPHF equation (default = 1.0D-05)
IPrint0
1…
…

print option (default = 0)
normal printing
additional information is printed out

ModuleCC

Function
This module controls the calculation of correlation energy with the coupled-cluster (CC) ansatz. The
molecular orbitals may be spin-restricted or spin-unrestricted. (Serial only)
Required NAMELIST&Control&CC
Prepared input data files
Name.SCF_Info
Name.TotEne
Name.MO
Name.OrbEne
Name.ERI_Info
Name.ERI
Created output data files
Name.CC_Info
Name.TNN (NN is a two-digit integer up to the order of CC wavefunction)

NAMELIST &CC
Parameters
Guess‘Init’ …
‘Read’ …
NoT1
2
F
T

controls the initialization of cluster amplitude vectors (default = ’Init’)
initialize by MP2 amplitude (doubles) or zero (otherwise)
initial amplitude vectors are read from files
flag to discard single excitations (default = .FALSE.); this option works when NMax =…
…

do not discard singles
discard singles

CC2
flag to use CC2 (second-order approximation to coupled-cluster with singles anddoubles) method (default = F); this option works when NMax = 2
F…
do not use CC2T…
use CC2DoTranflag to carry out two- and four-index integral transformation prior to solving the CC
equations (default = .TRUE.)F…
do not perform integral transformation; MO integrals are read from files
T…
perform integral transformation
NMaxorder of the CC wavefunction (default = 2)

NFrzOA

number of frozen alpha occupied orbitals (default = 0)

NFrzOB

number of frozen beta occupied orbitals (default = 0)

NFrzVA

number of frozen alpha virtual orbitals (default = 0)

NFrzVB

number of frozen beta virtual orbitals (default = 0)

MaxItermaximum number of CC iterations (default = 100)

MaxDIISmaximum number of DIIS error vectors; MaxDIIS <= 1 indicates that no DIIS method
is used (default = 6)
ThrGrdconvergence criterion for RMS gradient (default = 1.0D-07)

ThrEneconvergence criterion for correlation energy change (default = 1.0D-07); convergenceis achieved when both correlation energy change and RMS gradient are below criterions
CalcMPflag to calculate the third-order Møller–Plesset (MP3) correlation energy prior to CC
iteration (default = .FALSE.)F…
do not calculate MP3 energyT…
calculate MP energies
IPrint0
1…
…

print option (default = 0)
default printing
additional information is printed out

Comments
Type of the CC wavefunction is determined by NMax, which is the maximum level of excitation of thecluster operator. The default is NMax = 2, which leads to CCSD (coupled-cluster with singles anddoubles) wavefunction. All the excitations with an excitation level equal to or less than NMax are
explicitly involved in the CC wavefunction. The following special options are available when NMax =2: (1) Single excitations can be eliminated by setting NoT1 = T, leading to CCD (coupled-cluster withdoubles) wavefunction (2) CC2 = T invokes the CC2 (second-order approximation to CCSD) method.
The CC module requires atomic-orbital ERI files Name.ERI_Info and Name.ERI, which are created byrunning a disk-oriented SCF calculation. This can be done by specifying Direct = F in &SCF and
IntType = ’MD4’ in &Int2.

ModuleSOCC

Function
This module controls the calculation of correlation energy with the two-component spin–orbit coupledcluster (SOCC) ansatz. (serial only)
Required NAMELIST&Control&SOCC
Prepared input data files
Name.SOSCF_Info
Name.TotEne
Name.MOSO
Namem.OrbEne
Namem.ERI_Info
Name.ERI
Created output data files
Name.SOCC_Info
Name.TNN (NN is a two-digit integer up to the order of SOCC wavefunction)

NAMELIST &SOCC
Parameters
Guess‘Init’ …
‘Read’ …
NoT1
2
F
T

controls the initialization of cluster operators (default = ’Init’)
initialize by MP2 amplitude (doubles) or zero (otherwise)
initial operator amplitudes are read from files
flag to discard single excitations (default = .FALSE.); this option works when NMax =…
…

do not discard singles
discard singles

CC2
flag to use SOCC2 (second-order approximation to spin–orbit coupled-cluster withsingles and doubles) method (default = .FALSE.); this option works when NMax = 2
F…
do not use SOCC2
T…
use SOCC2DoTranflag to carry out two- and four-index integral transformation prior to solving the CC
equations (default = .TRUE.)F…
do not perform integral transformation; MO integrals are read from files
T…
perform integral transformation
NMaxorder of the SOCC wavefunction (default = 2)

NFrzOA

number of frozen alpha occupied orbitals (default = 0)

NFrzOB

number of frozen beta occupied orbitals (default = 0)

NFrzVA

number of frozen alpha virtual orbitals (default = 0)

NFrzVB

number of frozen beta virtual orbitals (default = 0)

MaxItermaximum number of CC iterations (default = 100)

MaxDIISmaximum number of DIIS error vectors (default = 6)
MaxDIIS <= 1 indicates that no DIIS method is used
ThrGrdconvergence criterion for RMS gradient (default = 1.0D-07)

ThrEneconvergence criterion for correlation energy change (default = 1.0D-07); convergenceis achieved when both correlation energy change and RMS gradient are below criterions.
CalcMPflag to calculate third-order spin–orbit Møller–Plesset (SOMP3) correlation energy
prior to CC iteration (default = F)F…
do not calculate SOMP3 energyT…
calculate SOMP3 energy
IPrint0
1…
…

print option (default = 0)
default printing
additional information is printed out

Comments
The meanings of almost all of the parameters are same as those in &CC. The SOCC module requires theatomic-orbital ERI files Name.ERI_Info and Name.ERI. One needs to run scf.exe in the disk-oriented
mode (Direct = F in &SCF and IntType = ’MD4’ in &Int2) to create those ERI files. Note that soscf.exe
runs only in the direct mode.

Module

CCLR

Function
This module controls the calculation of molecular electronic properties (ground-state electronic
properties, excitation energy, and ionization energy) with the coupled-cluster linear response (CCLR)
ansatz. (Serial only)
Required NAMELIST&Control&CCLR
Required input data files
Name.TNN (NN is a two-digit integer up to the order of CC wavefunction)
Name.CC_Info
Name.SCF_Info
Name.OrbEne
Name.INTNN (MO integral files created in cc.exe. NN is a two-digit integer from 01 to 13)
Created output data files
Name.RNN (Optional. NN is a two-digit integer up to the order of CC wavefunction)
Name.CCLR_ExcEne (Optional)
Name.CCLR_IP (Optional)

NAMELIST &CCLR
Parameters
GuessR‘None’ …
‘Read’ …

controls the initialization of excitation vector (default = ’None’)initialize using orbital energy differences (single excitations) or zero (otherwise)
initial vectors are read from files

ExcdEneF…
T…

flag to calculate excitation energies (default = .FALSE.)
calculate excitation energies
do not calculate excitation energies

IonzPotF…
T…

flag to calculate ionization potentials (default = .FALSE.)
do not calculate ionization potentials
calculate ionization potentials

NMaxR

order of excitation operator (default = 2)

NStatenumber of excited states to be solved; this parameter has no effect when ExcdEne= .FALSE. (default = 1)
NStateIPnumber of ionization states to be solved; this parameter has no effect when IonzPot= .FALSE. (default = 1)
NumVecinitial number of expansion vectors in Davidson diagonalization for excitation energy(default = 1); the value should be equal to or larger than NState
NumVecIP
initial number of expansion vectors in Davidson diagonalization for ionization potential(default = 1); the value should be equal to or larger than NStateIP
NumVecMax maximum number of expansion vectors in Davidson diagonalization (default = 30); thevalue should be equal to or larger than 2*MAX(NState, NStateIP)
MaxItDiagmaximum number of iterations in Davidson diagonalization (default = 100)ARTol
1.0D-06)

convergence threshold for residual vectors in Davidson diagonalization (default =ThreDiagE
09)

convergence threshold for energy changes in Davidson diagonalization (default = 1.0D-

RPrintTol

tolerance for printing out excitation operator amplitudes (default = 1.0D-01)

ThreResidue
convergence threshold for residual vectors in solving linear equations for Lambda
vector, Jacobian left eigenvectors, and Zeta vectors (default = 1.0D-06)
IPrint0
1…
…

print option (default = 0)
default printing
additional information is printed out

ModuleSOCCLR

Function
This module controls the calculation of molecular electronic properties (ground-state electronic
properties, excitation energy, and ionization energy) with the spin–orbit coupled-cluster linear response(SOCCLR) ansatz. (Serial only)
Required NAMELIST&Control&SOCCLR
Required input data files
Name.TNN (NN is a two-digit integer up to the order of CC wavefunction)
Name.SOCC_Info
Name.SOSCF_Info
Name.OrbEneSO
Name.INTNN (MO integral files created in socc.exe. NN is a two-digit integer from 01 to 13)
Created output data files
Name.RNN (Optional. NN is a two-digit integer up to the order of CC wavefunction)
Name.SOCCLR_ExcEne (Optional)
Name.SOCCLR_IP (Optional)

NAMELIST &SOCCLR
Parameters
GuessR‘None’ …
‘Read’ …

controls the initialization of excitation vector (default = ’None’)initialize using orbital energy differences (single excitations) or zero (otherwise)
initial vectors are read from files

ExcdEneF…
T…

flag to calculate excitation energies (default = .FALSE.)
calculate excitation energies
do not calculate excitation energies

IonzPotF…
T…

flag to calculate ionization potentials (default = .FALSE.)
do not calculate ionization potentials
calculate ionization potentials

NMaxR

order of excitation operator (default = 2)

NStatenumber of excited states to be solved; this parameter has no effect when ExcdEne= .FALSE. (default = 1)
NStateIPnumber of ionization states to be solved; this parameter has no effect when IonzPot= .FALSE. (default = 1)
NumVecinitial number of expansion vectors in Davidson diagonalization for excitation energy(default = 1); the value should be equal to or larger than NState
NumVecIP
initial number of expansion vectors in Davidson diagonalization for ionization potential(default = 1); the value should be equal to or larger than NStateIP
NumVecMax maximum number of expansion vectors in Davidson diagonalization (default = 30); thevalue should be equal to or larger than 2*MAX(NState, NStateIP)
MaxItDiagmaximum number of iterations in Davidson diagonalization (default = 100)ARTol
1.0D-06)

convergence threshold for residual vectors in Davidson diagonalization (default =ThreDiagE
09)

convergence threshold for energy changes in Davidson diagonalization (default = 1.0D-

RPrintTol

tolerance for printing out excitation operator amplitudes (default = 1.0D-01)

ThreResidue
convergence threshold for residual vectors in solving linear equations for Lambda
vector, Jacobian left eigenvectors, and Zeta vectors (default = 1.0D-06)
IPrint01…
…

Comments

print option (default = 0)
default printing
additional information is printed out

The meanings of almost all of the parameters are same as those in &CCLR.

ModuleR4QMC

Function
This module controls the quantum Monte Carlo (QMC) calculation. Nonrelativistic VMC and DMC,
relativistic (ZORA) VMC and DMC calculations and corresponding optimization of correlation factor
parameters are available.
Required NAMELIST&Control&QMCCtrl&QMCMPI(MPI only)
Required Cards
QMCRunQMCCusp
QMCOpt
QMCJastrow
Input files
Name.Basis
Name.Geom
Name.MO
Name.SCFInfo
Name.QMCXin
Name.QMCSXin
Name.Pot_MPCore
Name.Basis_MPCore
Name.CSftQMC
Output files
Name.QMCOut
Name.QMCOrp
Name.QMCDat
Name.QMCXyz
Name.QMCHst
Q&A
Q1. How to use nonrelativistic cusp correction?
A1. Set QMCCusp card, and set RelCusp = F, RelBound = F in &QMCCtrl
Q2. How to use relativistic cusp correction?
A2. Set QMCCusp card, and set RelCusp = T, RelBound = T in &QMCCtrl
Q3. How to calculate force?
A3-1. Set SForce in DataSet section
It computes bare estimator of Hellmann–Feynman force
A3-2. Set Force in DataSet section
It computes modified estimator of Hellmann–Feynman force
Modified estimator depends on the wave function
A3-3. Set NucDeriv & Force in DataSet section and set CalcPulay = T in &QMCCtrl

It computes modified Hellmann–Feynman force + Pulay term
Make sure NucDeriv is set above Force in DataSet section
Q4. How to optimize Jastrow factor parameters?
A4. Set QMCJastrow card and set RunName = ‘OPT’ in &QMCCtrl
In optimization, NBlock in QMCRun card has different meaning
NBlock ${NBlk1} ${NBlk2}${NBlk1} … # of equilibrium block in generating 1 fixed-sample-points${NBlk2} … Max # of fixed-sample-points generation
Set NOptFix in &QMCCtrl if required
Q5. How to restart calculation?
A5. After one VMC or DMC calculation finished, the final electron configurations are saved in theformatted file ${Name}.QMCXyz${core_number}, where ${core_number} is in null for core0 and in
I10 format for others. Rename these files as ${Name}.QMCXin${core_number} and set “Init 2” in
QMCRun card.

NAMELIST &QMCMPIParameters
TotNWlk_MPI total number of walkers distributed among all processors (default = 0)0…
NStdWlk, NMaxWlk, NMinWlk keywords in NAMELIST &QMCCtrl is used for all
nodes
Other …
input number of walkers are distributed among all processors
thrNSample

total number of required samples in double precision(NYI)NAMELIST &QMCCtrl
Parameters
NNucSetinteger to specify how many nuclei-set are given in input file (default = 1)

NPrimSet

integer to specify how many primitive-set are given in input file (default = 1)

NElec
0
…
keywordnumber of total electrons (default = 0)
automatically determine the number of electrons by atomic charges and Charge

RandSeed0…

random number seed in integer (default = 0)
use clock time as the random number seed

NStdWlk

Standard number of walkers (default = 100)

NMaxWlk

maximum number of walkers (default = 200)

NMinWlk

minimum number of walkers (default = 50)

InitR

initialization radius in double precision (default = 1.0D0)

InitR0initialization threshold of inter-particle distance (default = 0.0D0)

QMCBasisF…
T…

flag to use QMCBasis cards as input basis set (default = .FALSE.)
read basis set from Name.Basis file
read basis set from QMCBasis card in input file

QMCMO
F
…
T
…

flag to use prepared Name.QMCMO file
generate Name.QMCMO file from Name.MO fileuse prepared Name.QMCMO file

Charge0…

total charge of the system (default = 0)
neutral system

NTChemF…
T…

flag to specify R4QMC is used in connection with NTChem (default = .TRUE.)
R4QMC is running standalone, no Name.Basis file, Name.MO file, and so on
NTChem HF/KS run is pre-performed and files are prepared

Unit
Bohr
Ang

length unit in R4QMC, overwritten by Unit keyword in &Control (default = “Bohr”)
Bohr unit is used
Angstrhom unit is used…
…

useFileF…
T…

flag to use Name.QMCOut file as output (default = .FALSE.)
use standard output stream
print output in Name.QMCOut file

DLevel0…
1–5 …

integer to specify debug print level (default = 0)
no debug print
do debug printADWlk= .FALSE.)
F…
T…

flag to control branching step in DMC with one-by-one electron move (default

ET1stOnlyF…
T…

flag to control trial energy evaluation in DMC (default = .FALSE.)
update trial energy in every block
determine trial energy in the starting of DMC

RunName
VMC …
DMC …
ZMC …
OPT
…
FPC
…
SCAN …
MOS …
SOVMC…
SOOPT …

calculation to be performed (default = “VMC”)
perform variational Monte Carlo calculation
perform nonrelativistic diffusion Monte Carlo calculation
perform relativistic (ZORA) diffusion Monte Carlo calculation
optimize Jastrow factor parameter (for scalar w.f.)
evaluate local quantities at given fixed point
evaluate local quantities on the given 1 dimensional line
evaluate MO values (NYI)
perform 2 component spin–orbit variational Monte Carlo calculation
optimize Jastrow factor parameter (for 2 component w.f.)

do branching after all electrons are moved
do branching after each electron is moved

NGrid
number of angular grid points used in non-local pseudo potential evaluation (default =18)
6, 18, 26, 50 are available numbers
fineGet= .FALSE.)
F…
T…

flag to kill ill-conditioned samples in accordance with local energy value (default

NOptFix
10)
1
…
>1
…

number to specify how many times fixed samples are used in optimization (default =NIntervalinterval to sample electron positions in fixed-sample generation (default = 20)

use free sample optimize driveruse fixed sample optimize driver

QMCCoreBasis flag to use QMCCoreBasis cards as input core basis set (default = .FALSE.)
F…
read basis set from Name.Basis_MPCore fileT…
read basis set from QMCCoreBasis card in input file
NExtraSP

number of extra sample points in optimization

NDivHist

number of division of histogram range (default = )MaxRHist

maximum range of histogram in a.u.

TypeFN“HCS” …
“GCD” …

type of finite nuclei (default = “HCS”)
use homogeneously charged sphereuse Gaussian charge distribution

fineOpt
F…
T…

flag to control sample point selection in optimization (default = .TRUE.)
use all sample points
select sample points by local energy values

LightFix
F
…
T
…
step

flag to control fixed sample file in optimization (default = .FALSE.)
store w.f. values in fixed sample filestore only electron positions in fixed sample file and compute w.f. each optimization

RelCuspF…
T…

flag to use relativistic cusp correction (default = .FALSE.)
use nonrelativistic cusp correction if QMCCusp card exists
use relativistic (ZORA) cusp correction if QMCCusp card exists

RelBoundflag to use relativistic boundary in cusp correction initialization (default = .FALSE.)### please set the same value as RelCusp
NMinRelCusp
30)

lower bound of reference point in relativistic cusp correction initialization (default =DispCusp
F…
T…

flag to display cusp correction initialization (DEBUG: default = .FALSE.)
do not display cusp correction initialization
display cusp correction initialization information

NonNodeCross flag to kill node-crossing move in VMC run (DEBUG: default = .FALSE.)F…
do not reject node-crossing move in VMC
T…
reject node-crossing move in VMCDistortVF…
T…

flag to control velocity distortion in nonrelativistic DMC (default = .TRUE.)
do classical DMC
do stabilized DMC by distorting velocity

BlockOutF…
T…

flag to control block-wise output (default = .FALSE.)
do not display block-wise output
display brief summary of block run

thrRenr…

threshold of electron–nucleus distance (default = 0.0D0)
reject move if electron–nucleus distance is under r

CalcPulay
F…
T…

flag to calculate Pulay term in force evaluation (default = .FALSE.)
only evaluate Hellmann–Feynman term
evaluate Pulay term

ERef
0.0d0 …
Given …

reference energy (default = 0.0d0)
reference energy is evaluated in the beginning of DMC run
reference energy is fixed at the given value

CalcSO
flag to enable complex arithmetics for spin–orbit calculation (default = .TRUE. in
SOVMC & SOOPT, = .FALSE. otherwise)
F
…

T

…

NoSpinMove
F…
T…

flag to prohibit spin variable move (DEBUG: default = .FALSE.)
move spin in electron move
fix spin variable in electron move

DoSigmaF…
T…

flag to compute spin derivative of wave function

UseLogJF
F…
T…

flag to handle Jastrow factor value in the log format (default = .TRUE.)

DoubleFix
F…
parametersT…

flag to use sample points of previous step in the optimizationin the i-th optimization step, fixed samples are generated thoroughly with the i-thcompute spin derivative (required for spin–orbit term evaluation)

samples generated with the (i – 1)-th parameter is also used in the i-th optimization step

CARD QMCRuncard to control QMC run
QMCRun{Run condition section}$DataSet{DataSet section}
End{Run condition section} :give any of following members (if skipped, default set is used)each member should be written in 1 line
MoveElec{arg}
control how many electrons to move in 1 step, one-by-one (OBO) or all-at-once (AAO){arg} is composed of 1, 2, or 4 elements, each of which is either OBO or AAO
if 3 elements are given, 3rd element is neglected and recognized as 2 elements argument
Number of elements and their recognition (MoveElec, MoveType, NBlock, NStep, TimeStep)# of elements VMC/EQU
VMC/RUN
DMC/EQU
DMC/RUN1element-1
element-1
element-1
element-1
2
element-1
element-2
element-1
element-2
4element-1
element-2
element-3
element-4
MoveType{arg}
control the method to propose next electron position{arg} is composed of 1, 2, or 4 elements, each of which is RandBox, RandGauss, or RandFP
RandBox…
move to any position in cubic box with uniform probability
RandGauss…
move to any position with Gaussian distribution probability
RandFP…
use Fokker–Planck equation to move electrons
NBlock{arg}
number of blocks in each calculation stage, {arg} is composed of 1, 2, or 4 positive integers
NStep
{arg}
number of steps in each block, {arg} is composed of 1, 2, or 4 positive integers
TimeStep{arg}
time step in each calculation stage, {arg} is composed of 1, 2, or 4 positive real numbers
IMainWF{arg}
control which wave function is used as guide function, {arg} is 1 integer
UseFN
(0)
flag to use finite nuclei, if 0 is given, explicitly turn off the flag
UsePP
(0)
flag to use pseudo potential, if 0 is given, explicitly turn off the flag
UseMP

(0)

flag to use model potential, if 0 is given, explicitly turn off the flag
UseProj(0)flag to use projection operator in model potential, if 0 is given, explicitly turn off the flag
UseJF
(0)
flag to use Jastrow factor, if 0 is given, explicitly turn off the flag
BSum(0)flag to use balanced sum in data evaluation, if 0 is given, explicitly turn off the flag
Init
{arg}
flag to control walker initialization method, {arg} is any of following integers
0…
distribute electrons randomly
1…
distribute electrons to keep ion-neutrality
2…
read electron positions from *.QMCXin (or *.QMCSXin) file
VScan
{arg}
control scan vector, {arg} is three real numbers{DataSet section} :WFValueE(NR)… nonrelativistic energy
E(ZORAN)… ZORA energy (only nuclear potential used in kinetic term)
E(ZORANSO)
WeightRR
R(e_N)
MinR(e_N)
MaxR(e_N)R(e_e)
MinR(e_N)
MaxR(e_N)
SForceForce
NucDeriv
ONE
Add
Mult
Sz

CARD QMCCusp
Card to control cusp correction information
QMCCusp
Range ${Range}
MO ${iMO} Nuc ${iNuc1} (${iNuc2} …)End
Range [REAL(8)]iMO [INTEGER]
iNuc [INTEGER]

cusp correction radius
MO to enforce cusp correction
Nuclei index

CARD QMCOpt
Card to control parameter optimization
QMCOptSame ${iNuc1} ${iNuc2}
eeCusp(0)
fixScale(0)
Obj${Obj}
VRatioSpinDep ${iSD}
EndCARD QMCJastrow
Card to control Jastrow correlation factor
QMCJastrow${#elec_A} ${#elec_B} ${iNucSet}
AA ${Scale_AA}
AB ${Scale_AB}
BB ${Scale_BB}${L1} ${M1} ${N1} ${Coef_AA} (${Coef_AB} (${Coef_BB}))${L2} ${M2} ${N2} ${Coef_AA} (${Coef_AB} (${Coef_BB}))
EN ${iNuc} ${Scale_eN}${L3} ${M3} ${N3} ${Coef_AN} (${Coef_BN})… e-N term${L4} ${M4} ${N4} ${Coef_AAN} (${Coef_ABN} (${Coef_BBN}))… e-e-N term
End
Jastrow factor used in R4QMC has the following form,

J = exp ( S e-e + S e-N + S e-e-N ) .

Here, Se-e

is the electron-electron (e-e) term,

S

e-e

Le-e

=  sIe-e ,
I =1

N

N N 

N

i j

i

i j

sIe-e =  aIe-e, rijnI +  aIe-e, rijnI +  aIe-e, rijnI ,j… (A1)

S e-N is the electron-nucleus (e-N) term,
e-N
M LA

S

e-N

=  sJe-N, A ,A J =1se-N, A
J

N

= a

N

A lJ
r +  aJe-N,,  riA ,e-N, A lJ
J ,
iA

i

and S

e-e-N

S

… (A2)iis the electron-electron-nucleus (e-e-N) term,
e-e-N

e-e-N
M LA

=   sKe-e-N, A ,
A

K =1

N

(

)

(

)

lK mK
mK lK
nK
A
sKe-e-N, A =  1 −  lK ,mK 2 aKe-e-N,, ( riA rjA + riA rjA ) rij
i j

N

lK mK
mK lK
nK
A
+  1 −  lK ,mK 2 aKe-e-N,,  ( riA rjA + riA rjA ) riji jN N 

(

)

lK mK
mK lK
nK
A
+ 1 −  lK ,mK 2 aKe-e-N,,, ( riA rjA + riA rjA ) riji… (A3)jwhere the scaled distance r = r (1 + br ) and b is the scale parameter required in the QMCJastrowe-ee-N, Acard. All sI , sJ

e-e-N, A, and sK

terms can be generalized with modified coefficients a as following,

N

N

s =  (1 −  l ,m 2 ) a ( r r + r r ) r +  (1 −  l ,m 2 ) a ( riAl rjAm + riAm rjAl ) rijn
l m
iA jA

i j

m l
iA jA

n
ij

i j

N N 

+ (1 −  l ,m 2 ) a ( riAl rjAm + riAm rjAl ) rijn .
i… (A4)j

The generalized term s is characterized by nucleus index A and three integers ( l , m, n ) .
The e-e term is the ( l = 0, m = 0, n  0 ) case, whereN

N

N N 

i j

i j

i

s =  a rijn +  a rijn +  a rijn ,jand the coefficient a in eq.(A4) is the same as the ae-e

The e-N term is the ( l  0, m = 0, n = 0 ) case, whereNN

in eq.(A1).

N N 

s =  a ( r + r ) +  a ( r + r ) +  a ( riAl + rjAl )
i j

l
iA

l
jA

i j

l
iA

l
jA

i

j

N

N

N

N

i

i

i

i

= ( N − 1)  a riAl + ( N  − 1)  a riAl + N   a riAl + N  a riAl .
If the coefficients a , a , and a have the same values, the equation becomes,Ns = ( N − 1)  ariAl .
i j( l , m, n ) in the QMCJastrow card is this three integers, and the coefficients are ae-e , ae-N , and ae-e-N
in eqs. (A1-A3).

ModuleONIOMPrep

Function
This module creates Geom file of each calculation level.
Required NAMELIST&Control&ONIOM
Prepared input data files
Name.Geom
Name.ONIOM
Created output data files
NameLR.Geom
NameHM.Geom
NameLM.GeomModuleONIOMFunction
This module calculates ONIOM energy and its gradient.
Required NAMELIST&Control&ONIOM
Prepared input data files
Name.ONIOM
NameLR.TotEne
NameLR.Grad
NameHM.TotEne
NameHM.Grad
NameLM.TotEne
NameLM.Grad
Created output data files
Name.TotEne
Name.Grad

NAMELIST &ONIOM
Parameters
NameLR

prefix name which is used for Low-Real level calculation (default = ‘NameLR’)NameHMprefix name which is used for High-Model level calculation (default =’NameHM’)NameLMprefix name which is used for Low-Model level calculation (default =’NameLM’)ModuleQMMMPrep

Function
This module creates Geom file of each calculation level according to main Geom file.
Required NAMELIST&Control&QMMM
Prepared input data files
Name.ONIOM
Name.Geom
Created output data files
NameQM.Geom
NameMM.Geom
NameQM.Charge

ModuleQMMM

Function
This module calculates the QM/MM energy and its gradient.
Required NAMELIST&Control&QMMM
Prepared input data files
Name.ONIOM (Optional)
Name.Geom
NameQM.Geom
NameQM.TotEne
NameQM.Grad
NameQM.ChGrad
NameQM.MMInfo
NameMM.Geom
NameMM.TotEne
NameMM.Grad
NameMM.MMInfo
Created output data files
Name.TotEne
Name.Grad

NAMELIST &QMMM
Parameters
Paramname of molecular mechanics parameter file (default = ’

NameQMprefix name which is used for quantum mechanical calculation (default = ’NameQM’)NameQMprefix name which is used for molecular mechanics calculation (default = ’NameMM’)‘)ModuleMFEP

Function
This module calculates approximate Gibbs free energy using QM/MM MFEP scheme. Two types of run,reference generation and sample evaluation, are available.
Required NAMELIST&Control&MFEP[In reference generation mode (Reference=T) ]Prepared input data files
Name.Geom[Tinker input file][Tinker parameter file][Tinker archive file]Name.Ref.MFEP_Info… Information file of QM/MM attribution and MD condition
Name.Ref.Charge… Averaged solvent charge
Name.Ref.QMCHG… Fitted charge of QM atoms
Created output data files
Name.Ref.MFEPDelta
Name.Ref.MFEPE0MM[In sample evaluation]
Prepared input data files
Name.Geom
Name.Sub.inp
Name.Sub.Geom
Name.Sub.Basis[Tinker input file][Tinker parameter file][Tinker archive file]Name.Ref.MFEP_Info
Name.Ref.Charge
Name.Ref.QMCHG
Name.Ref.MFEPDelta
Name.Ref.MFEPE0MM
Name.TotEne (if DoGlobal = F)
Name.Grad(if DoGlobal = F)Created output data files
Name.TotEne
Name.Grad
Name.TSEne
Name.TSGrad

NAMELIST &MFEP
Parameters
NameSubbase name of sub (QM only) input files (default = Name.Sub)

NameRefbase name of reference input files (default = Name.Ref)

ReferenceF…
T…

flag to perform reference generation run (default = .FALSE.)
Run as a sample evaluation mode
Run as a reference generation mode

MDInput

name of Tinker input file

MDParamname of Tinker parameter file

DoGlobalF…
T…

flag to perform whole system enthalpy calculation (default = .TRUE.)
do whole system enthalpy calculation in other module
do whole system enthalpy calculation in MFEP module

IPrint0
1

print option (default = 0)
default printing
additional information is printed out…
…

ModuleDLFindFunction
Required NAMELIST&Control&DLFind
Prepared input data files
Name.Geom
Created output data files
Name.Geom
Name.HessianName.NormMod

NAMELIST &DLFind
Parameters
Tolerancemain convergence criterion (max grad component) (default = 0.00045)

Tolerance_E

convergence criterion on energy change (default = Tolerance / 450)

Printl02
4
6

how verbosely to write info to stdout (default = 4)
no printout
print something
be verbose
debug

…
…
…
…

Printfhow verbosely files should be written (default = 2)

MaxCyclemaximum number of cycles (default = 100)

MaxEnemaximum number of energy and gradient evaluations (default = 100000)

ICoordtype of internal coordinates (default = 3)
Unit place 0… Cartesians
Unit place 1… HDLC - internals
Unit place 2… HDLC - TC
Unit place 3… DLC - internals
Unit place 4… DLC - TC
10X…
NEB with endpoints free
11X…
NEB with endpoints moving only perpendicular to their tangent direction
12X…
NEB with frozen endpoints
13X…
NEB with endpoints free; only initialization in coordinates X, optimization in
Cartesians
14X…
NEB with endpoints moving only perpendicular to their tangent direction; only
initialization in coordinates X, optimization in Cartesians
15X…
NEB with frozen endpoints; only initialization in coordinates X, optimization in
Cartesians
20X…
dimer method; translation and rotation of the dimer are covered by the optimizer
specified trough IOpt; requires two energy evaluation per iteration
21X…
dimer method; rotation of the dimer is done by a line search within the dimer module,
two energy calculations are used per rotation; requires at least two energy evaluation per iteration
22X…
dimer method; rotation of the dimer is done by a line search within the dimer module,
one energy calculation is done per iteration, the other one is interpolated; requires at least two energy
evaluation per iteration
MassWeightuse mass-weighted coordinates (default = .FALSE.)

IOpt
0
…
2
…
at the moment)
3
…
10
…

type of optimization algorithm
steepest descentconjugate gradient following Polak–Ribie`re with CG restart every 10 steps (hardcoded
LBFGS
P-RFO

11
…
just calculate the Hessian and do a thermal analysis
20…
Newton–Raphson/quasi-Newton
30…
damped dynamics using the variables TimeStep, Fric0, FricFac, and Fricp; the frictions
are defined that 0 corresponds to free (undamped) dynamics, and 1 corresponds to steepest descent
LBFGS_Mem<= 50)

number of steps in LBFGS memory (default = 3*number of atoms, 5 <= LBFGS_Mem

ILine
0
…
1
…
optimization)
2…
3…
optimization)

type of line search or trust radius (default = 1)
simple scaling of the proposed step, taking MaxStep into accounttrust radius based on energy as acceptance criterion (recommended for L-BFGS

MaxStep

maximum length of the step in internals (default = 0.5)

ScaleStep

constant factor with which to scale the step (default = 1.0)

NImagenumber of images in NEB calculation (default = 10)

NEBkforce constant for NEB calculation (default = 0.01)

trust radius based on gradient as acceptance criterion (recommended for CG

NEB_Climb_Test threshold scale factor for spawning climbing image (default = 3.0)
NEB_Freeze_Test threshold scale factor for freezing NEB images (default = 1.0)
Delta

delta –x in finite-difference Hessian (default=0.01)

Update
0
…
1
…
2
…
3
…

Hessian update scheme
no update; always recalculate the Hessian (default = 2)
Powell update
Bofill update
BFGS update

MaxUpdmaximum number of Hessian updates (default = 50)

InitHessian
1
…
2
…
3
…
4
…

option for method of calculating the initial Hessian (default = 2)
build by one point finite difference of the gradientbuild by two point finite difference of the gradientbuild a diagonal Hessian with a single one point finite difference
set the Hessian to be an identity matrix

MinStep

Hessian is not updated if step < MinStep (default = 0.00001)

Fric0

start friction for dumped dynamics (default = 0.3)

FricFacfactor to reduce friction whenever the energy is decreasing (default = 0.95)

FricP

friction to use whenever energy increasing (default = 0.3)

Dump
0)

after how many energy and gradient calculations to dump a checkpoint file? (default =Restartrestart mode (default = 0)Temperaturetemperature for thermal analysis (default = 300.0)

Soft
when the absolute value of eigenvalue of Hessian is less than Soft, ignore this mode in
P-RFO (default = 0.005)
prefix name for last geometry of NEB calculation (default = ““)CoordType
NTChem original mnemonic for coordinate type (default = ““INTERNAL”… use DLC – internals; set unit place of ICoord to 3
“XYZ” …
use Cartesian coordinate; set unit place of ICoord to 0“)

OtherGeom

Opt“SD” …
“CG” …
“LBFGS”…
“TS” …
“NR” …
“DUMP”…
“FREQ”…

NTChem original mnemonic for optimizer
use Steepest descent; set IOpt = 0
use Conjugate gradient; set IOpt = 2
use L-BFGS; set IOpt = 3
use P-RFO; set IOpt = 10
use Newton–Raphson/quasi-Newton; set IOpt = 20
use Damped dynamics; set IOpt = 30
carry out frequency analysis; set IOpt = 11

NEB
F
T

flag to indicate whether NEB is performed
do not carry out NEB calculation
carry out NEB calculation; add 150 to ICoord

…
…

Dimer
F
…
T
…

flag to indicate whether dimer method is performed
do not use dimer method
use dimer method; add 200 to ICoord

NEBPathfile name which include NEB initial images (default = “NInitImg

number of images in NEBPath

ParaNEBF…
T…

flag to indicate whether energy evaluation is performed at the same time in NEB
evaluate a energy of individual images one by one
evaluate energy of individual images at the same time on different processors“)

ModuleNEB

Function
This module controls the nudged elastic band (NEB) calculation.
Required NAMELIST&Control&NEB
Prepared input data files
Name.Basis
Name.Geom
Name.HCore
Name.Overlap
Name.NucRepl
Name.Charge (optionally)
Created output data files

NAMELIST &NEB
Parameters
NImagemaximum number of images (default = 5)

MaxItermaximum number of NEB optimizations (default = 1000)

Restartflag to restart the NEB calculation (default = .FALSE.)F…
do not restart NEB
T…
restart NEB
NImage Name.Geom.n (1  n  NImage) are required if Restart = .TRUE.
StringF…
T…

flag to use the string method (default = .FALSE.)
do not use the string scheme
use the string scheme

ConSpr=T

spring constant in atomic units (default = 0.02); enforce ConSpr = 0.0 in case of String

Climb
F
…
T
…

flag to use a climbing image formulation (default = .FALSE.)
no climbing image
climbing image

Refine_Edge
F…
T…

flag to refine endpoints of the NEB path (default = .FALSE.)
frozen endpoints
endpoints free

OneByOne
Update‘DampMD’…
‘Verlet’ …
‘CG’ …
‘LBFGS’…

type of optimization algorithm (default = ‘DampMD’)
damped molecular dynamics
Verlet algorithm
conjugate gradient
L-BFGS

ThrGMax
convergence criterion for the maximum absolute gradient in atomic units (default =0.00045)
This controls the following two criteria: (1) maximum absolute gradient, ThrGMax, (2) root-meansquare of gradients, (2/3)*ThrGMax; criteria specified by ThrXMax should also be fulfilled
ThrXMax
convergence criterion for the maximum absolute component of the step vector (default= 0.0018)
This controls the following two criteria: (1) maximum absolute component of the step vector, ThrXMax,(2) root-mean-square of the step vector, (2/3)*ThrXMax; criteria specified by ThrGMax should also be
fulfilled
FacDMD

damping factor in damped MD (default = 0.3)

DynDMDflag to carry out a dynamic damping in damped MD (default = .TRUE.)

…
…

do not use the dynamic damping so that a damping facter is constant in NEB
use the dynamic damping

NResetCG

the conjugate gradient scheme is reset every NResetCG times (default = 20)

IO_NEB

unit number of the NEB output file (default = 6)F
T

ModuleAIMD

Function
This module calculates the classical trajectory based on any ab initio calculation level. Some sampling
schemes for initial condition (coordinate and velocity) are also implemented.
Required NAMELIST&Control&AIMD
Prepared input data files
Name.Geom
Name.NormMod
Name.TotEne
Name.Grad
Name.NACP (NYI)
Name.StateNum (NYI)
Created output data files
Name.AIMDNAMELIST &AIMD
Parameters
TimeStep

time step for molecular dynamics in atomic unit (default = 8.26)

NStep

number of molecular dynamics step (default = 100)

RestartF…
T…

flag to indicate whether restart molecular dynamics or not (default = .FALSE.)
do not restart molecular dynamics
read AIMD file and restart molecular dynamics

VelUnitAU…
AngFs …

unit of input velocity in Velo card (default = ‘AU’)
atomic unit
angstrom per femto-second

TUnit
AU
FS

unit of input time step (default = ‘AU’)
atomic unit
femto second…
…

OutUnit
AU
…
Else
…

unit of output (default = ‘AU’)
atomic unit
use angstrom for length, femto-second for time, kcal/mol for energy

Kelvin …
simulation temperature which is used in NVT ensemble and initial condition sampling(default = 300)
Ensemble‘NVE’ …
‘NVT’ …

ensemble for molecular dynamics (default = ’NVE’)
microcanonical ensemble
canonical ensemble (use Nosé–Hoover chain thermostat)

NTempSample number of steps which is used to evaluate the averaged temperature (default = 10)
SurfHopF…
T…

flag to use the surface hopping (Does not work)
do not use surface hopping
use the surface hopping

StateNumelectronic state (default = 1)

NStatenumber of electronic state in calculation

Name1

prefix name of NormMod file of molecule1 (default = ’’)Name2

prefix name of NormMod file of molecule2 (default = ’’)NAtom1

Number of atoms of molecule1 (default = NAtom)

NAtom1

Number of atoms of molecule2 (default = 0)

VibSample‘None’ …

computational type for vibrational sampling (default = ‘None’)do not sample vibrational motion‘Classical’…
‘Quantum’…

classical sampling
Wigner sampling

RotSapmle
F…
T…

flag to sample rotational motion
do no sample rotational motion
sample rotational motion

OriSample
F…
T…

flag to sample orientation
do no sample orientation
sample orientation

PosSample
F…
T…

flag to sample relative position of molecule1 and molecule2
do no sample relative position
sample orientation relative position

TransSample
F…
T…

flag to sample relative translational motion of molecule1 and molecule2
do no sample translational energy
sample translational energy

ThermSample
F…
T…

flag to use random thermal sampling
do not use random thermal sampling
use random thermal sampling

Distance
distance between molecule 1 and molecule2 in Bohr (default: two times the sum of thediameters of the molecule1 and molecule2)
ImpParam

impact parameter (default: randomly determined)

ETransdetermined)

relative translational energy of molecule1 and molecule2 (default: randomly

RATTLE= .FALSE.)
F
...
T
...

flag to use RATTLE algorithm to integrate the Newton's equation of motion (default

ThrRAT

Convergence threshold for RATTLE (default = 1.0D-7)

MaxRAT

Maximum number of iteration of RATTLE (default = 1000)

RandSeed

seed of random number (default = 0: use system clock)

IPrint1
2
3

print flag
simple print
normal print
debug print…
…
…

do not use RATTLE algorithm (usual velocity Verlet algorithm)
use RATTLE algorithm

ModulePop

Function
This module carries out the population analysis.
Required NAMELIST&Control&Pop
Prepared input data files
Name.Overlap
Name.LMO
Name.MO
Name.Basis
Name.OrbEne
Name.OrbEneSO
Name.MOSO
Name.Dens
Name.DensSO
Name.SCF_Info
Name.SOSCF_Info
Created output data files

NAMELIST &Pop
Parameters
SOrbitF…
T…

flag to use the density matrix which include spin–orbit interaction (default = .FALSE.)
use the density matrix which does not include spin–orbit interaction
use the density matrix which include spin–orbit interaction

PrintMOF…
T…

flag to indicate whether print the molecular orbital coefficients (default = .FALSE.)
do not print molecular orbital coefficient
print molecular orbital coefficient

MullikenF…
T…

flag to carry out a Mulliken population analysis (default = .TRUE.)
do not carry out Mulliken population analysis
carry out Mulliken population analysis

LowdinF…
T…

flag to carry out a Löwdin population analysis (default = .TRUE.)
do not carry out Löwdin population analysis
carry out Löwdin population analysis

FragPop(default = .FALSE.)

ThrPrFrag(default = 0.02D+00)

IPrintprint flag (default = 1)

ModuleProp

Function
This module calculates the dipole moment as well as the transition dipole moment. The origin – not thecenter of mass – is referred in the calculation of moments.
Required NAMELIST&Control&Prop
Prepared input data files
Created output data files

NAMELIST &Prop
Parameters
SOrbitF…
T…

flag to use the density matrix which include spin–orbit interaction (default = .FALSE.)
use the density matrix which does not include spin–orbit interaction
use the density matrix which include spin–orbit interaction

DipoleF…
T…

flag to calculate dipole moment (default = .TRUE.)
do not calculate dipole moment
calculate dipole moment

Quadrupole(default = .FALSE.)

TranDipF…
T…

flag to calculate transition dipole moment (default = .FALSE.)
do not calculate transition dipole moment
calculate transition dipole moment

ThrOsc(default = 1.D-3)

IPrintprint flag (default = 1)

ModuleMagProp

Function
This module controls the calculation of Hartree–Fock (HF) and Kohn–Sham (KS) density functional
theory (DFT) energies. Closed shell and spin unrestricted HF and KS-DFT energies can be calculated aswell as open shell restricted (pseudo-canonical) energies.
Required NAMELIST&Control&MagProp

NAMELIST &MagProp
Parameters

ModuleESP

Function
This module evaluates electrostatic potential (ESP) and performs Merz–Kollman analysis. Evaluated
ESP is printed out in {$NAME}_ESP.cube file.
Required NAMELIST&Control&ESP
Input files
Name.Basis
Name.Geom
Name.SCF_Info
Name.Dens(if SOrbit = F)
Name.DensSO (if SOrbit = T)
Output files{Name}.ESP.cube

NAMELIST &ESP
Parameters
DoCubeF…
T…

flag to punch out ESP cube file (default = .TRUE.)
only do MK analysis
punch out ESP cube file and do MK analysis

SOrbitF…
T…

flag to use density calculated with two-component calculations (default = .FALSE.)
use 1-component density file (Name.Dens)
use 2-component density file (Name.DensSO)

UHF
F
T

flag to indicate whether UHF/UKS density is used (default = .FALSE.)
density file has been generated in RHF or RKS calculation
density file has been generated in UHF or UKS calculation

…
…

NOccA
0
…

number of electrons for alpha orbitals (default = 0)
automatically determine the number of electrons for the neutral molecule

NOccB
0
…

number of electrons for beta orbitals (default = 0)
automatically determine the number of electrons for the neutral molecule

GridIntervalinterval of grid nodes in atomic unit (default = 2.0D0)

ESPICutPre

integer to control exponent cutoff in one-electron integral evaluation (default = 13)

ESPICutWF

integer to control grid range (default = 9)

ESPPotCut

real to control potential cutoff in one-electron integral evaluation (default = 1.0D-99)

ModuleCubeGen

Function
This module generates cube files of density (Total/Alpha/Beta/Spin) and MOs (or spinor density if
SOrbit = T).
Required NAMELIST&Control&CubeGen
Input files
Name.Basis
Name.Geom
Name.SCF_Info
Name.Dens(if SOrbit = F)
Name.DensSO (if SOrbit = T)
Output files
Name.{spin}Dens.cube
Name.TotDens.cube
Name.SDens.cube
Name.{spin}{#MO}.cube
Name.{spin}{#MO}{xyz}.cube
Name.MOSO{#spinor}.cube(Name_ADens.cube / Name_BDens.cube)(ex. Name_B3.cube)(ex. Name_A12x.cube)(ex. Name_MOSO1.cube)… Hidden option

NAMELIST &CubeGen
Parameters
DoDen
F
…
T
…

flag to generate density cube file (default = .TRUE.)
do not generate density cubes
generate density cubes

DoD1MOF…
T…

flag to generate MO 1st derivative cube file (default = .FALSE. / Hidden option)
do not generate MO 1st derivative cubes
generate MO 1st derivative cubes

SOrbitF…
T…

flag to use density calculated with 2-component calculations (default = .FALSE.)
use 1-component density file (Name.Dens)
use 2-component density file (Name.DensSO)

UHF
F
T

flag to indicate whether UHF/UKS density is used (default = .FALSE.)
density file has been generated in RHF or RKS calculation
density file has been generated in UHF or UKS calculation

…
…

DoCut
F
…
T
…

flag to skip small primitive evaluation (default = .TRUE.)
evaluate all primitives at all grid point
skip small primitive evaluation

NOccA
0
…

number of electrons for alpha orbitals (default = 0)
automatically determine the number of electrons for the neutral molecule

NOccB
0
…

number of electrons for beta orbitals (default = 0)
automatically determine the number of electrons for the neutral molecule

GridType“Auto” …
“MinMax”…

method to generate grid (default = “Auto”)
automatically determine the griduse input lower and upper bound of grid

Grid
“Coarse” …
“Fine” …
“Ultrafine” …

keyword to indicate quality of cube griduse 1/3 bohr griduse 1/6 bohr griduse 1/12 bohr grid

GridIntervalinterval of grid nodes in atomic unit (default = 1/3) ignored if Grid keyword is specified

CubeICutPrim

integer to control exponent cutoff in one-electron integral evaluation (default = 10)

CubeICutWF

integer to control grid range (default = 4)

[Following entries are required to generate alpha MO cube]
ALMO
lowest alpha MO for MO-cube generation (default = 0)
AUMO
highest alpha MO for MO-cube generation (default = 0)
[Following entries are required to generate beta MO cube]
BLMO
lowest beta MO for MO-cube generation (default = 0)

BUMO

highest beta MO for MO-cube generation (default = 0)

[Following entries are required to generate spinor-density cube]
LMOSO
lowest spinor for spinor-density-cube generation (default = 0)
UMOSO
highest spinor for spinor-density-cube generation (default = 0)
[Following entries are required if GridType = “MinMax”]
XMinGrid
lower bound of grid point in x direction in a.u.
XMaxGrid
upper bound of grid point in x direction in a.u.
YMinGrid
lower bound of grid point in y direction in a.u.
YMaxGrid
upper bound of grid point in y direction in a.u.
ZMinGrid
lower bound of grid point in z direction in a.u.
ZMaxGrid
upper bound of grid point in z direction in a.u.
Comments
Q1. How to obtain density difference?
A1. In order to compute density difference between system A and system B
1. Calculate density cube of system A and check grid range from output
2. Calculate density cube of system B with GridType = ”MinMax”, and set grid range and GridIntervalsame as which used in the calculation of system A
3. Subtract density cube of B from density cube of A (manually)Q2. How to generate cubes for several MOs? E.g. cubes for MO 1, 4, 6, 11.
A2. Use utility program “sortmo” to rearrange MOs and set ALMO = 1, AUMO = 4 (# of required MOs)
Q3. How to speed up cube generation?
A3. Try following options
1. Use larger GridInterval
2. Use smaller CubeICutPrim
3. Use smaller CubeICutWF

ModuleNT2FChk

Function
This module creates a Gaussian formatted checkpoint file.
Required NAMELIST&ControlPrepared input data files
Name.Geom
Name.Basis
Name.MO
Name.Dens
Name.HessianName.SCF_Info
Created output data files
Name.FChk

ModuleGenGFC

Function
This module generates auxiliary basis functions for the GFC method.
Required NAMELIST&Control&GenGFC
Prepared input data files
Name.Basis
Name.Dens
Name.EneCoul(Intermediate file generated by SCF module)
Created output data files
None (GFC basis is printed in the standard output)

NAMELIST &GenGFC
ParametersUHF
flag to indicate whether the spin unrestricted HF (UHF) or KS-DFT (UKS) method isused (default = .FALSE.)
NOccA
0
…

number of electrons for alpha orbitals (default = 0)
automatically determine the number of electrons for the neutral molecule

NOccB
0
…

number of electrons for beta orbitals (default = 0)
automatically determine the number of electrons for the neutral molecule

NAnglAux

angular quantum number of auxiliary basis function (default = 0)

TgtAngltarget angular momentum (default = 0)

t0

(default = 1.0D-5)

h0(default = 1.0D-1)

SVDThr(default = -1.0D+99)

ExpThr(default = -1.0D+99)

CnvThr(default = -1.0D+99)

prin(default = 1)

Alph(default = 1.0D-13)

Beta(default = 3.0D+0)

NPrimAux(default = (/0, 0, 0, 0, 0/))(integer array 0:5)

MinPrimAux(default = 0)

MaxPrimAux(default = 0)ModuleBasisRIJ

Function
This module generates auxiliary basis functions for the RIDFT method.
Required NAMELIST&Control&GenGFC
Prepared input data files
Name.Geom
Name.BasisCreated output data files

ModuleCopyGeom

Function
This module copies a NTChem Geom file from Master node to all I/O node in the parallel calculations.
Required NAMELIST&ControlPrepared input data files
Name.Geom (master node)Created output data files
Name.Geom (all I/O node other than master node)ModuleGeom2xyz

Function
This module creates a XMol xyz file from a NTChem Geom file.
Usage
geom2xyz.exe {input}.Geom {output}.xyz
Required NAMELIST
None
Prepared input data files{input}.Geom
Created output data files{output}.xyz

ModuleRotGeom

Function
This module calculates a rotated Cartesian coordinate.
Usage
The users should prepare the input file before perform calculations by following file format.
IC1, IC2, IC3# the centers 1 to 3
X1, Y1, Z1# reference coordinate 1
X2, Y2, Z2# reference coordinate 2
X3, Y3, Z3# reference coordinate 3
NAtom# number of atoms
CO1X, CO1Y, CO1Z # coordinate of atom 1
CO2X, CO2Y, CO2Z # coordinate of atom 2
:
CONX,
CONY,
# coordinate
atom NTo calculate the rotatedCONZ
Cartesiancoordinate,oftype
rotgeom.exe < {input_file}where the input file is specified via the standard input The result is prints out onto the standard output
and the users can store the result by redirecting the standard output to a text file..
Required NAMELIST
None
Prepared input data files{input_file}
Created output data files
NoneModuleCube

Function
This module calculates the sum or difference of cube file.
Usage
In all cases the grid should be consistent in all cube files. Intermediate file named, "work.cube1" or"work.cube2" will be generated. To calculate the difference of two cube files A.cube and B.cube, typeruby cube.rb A.cube - B.cube > result.cube
To calculate the sum of two cube files A.cube and B.cube, typeruby cube.rb A.cube + B.cube > result.cube
More than two cube files also can be treated as follows
ruby cube.rb A.cube - B.cube - C.cube > result.cube
The result is prints out onto the standard output in cube format. The users can store the result by
redirecting the standard output to a text file.
Required NAMELIST
None
Prepared input data files{input}.cube
Created output data files
work.cube1
work.cube2

ModuleMO2BinFunction
This program generates the binary MO file from the formatted MO file
Required NAMELIST&Control&MO2BinPrepared input data files
Name.MO_Txt (if SOrbit = .FALSE.)
Name.MOSO_Txt (if SOrbit = .TRUE.)
Created output data files
Name.MO (if SOrbit = .FALSE.)
Name.MOSO (if SOrbit = .TRUE.)

NAMELIST &MO2Bin
Parameters
NBF

number of basis functions

NMO

number of MOs

UHF
F
T

…
…

SOrbitF…
T…

flag to use the UHF MO_Txt file
use the RHF MO_Txt file
use the UHF MO_Txt fileflag to use the MOSO_Txt file including spin-orbit interaction
use the MO_Txt file
use the MOSO_Txt fileModuleMO2FChk

Function
This program converts the binary MO file into the formatted check point (.fchk) file using thetemplate .fchk file
Usage [This program does not use NTChem style input file]./mo2fchk.exe ${Inp.fchk}${NTC.mo}${Out.fchk}
Required${Inp.fchk}${NTC.mo}${Out.fchk}… template .fchk file (Gaussian format)… MO file generated with NTChem… output .fchk fileModuleMO2TxtFunction
This program generates the formatted MO file from the binary MO file
Required NAMELIST&Control&MO2Txt
Prepared input data files
Name.MO (if SOrbit = .FALSE.)
Name.MOSO (if SOrbit = .TRUE.)
Created output data files
Name.MO_Txt (if SOrbit = .FALSE.)
Name.MOSO_Txt (if SOrbit = .TRUE.)

NAMELIST &MO2Txt
Parameters
NBF

number of basis functions

NMO

number of MOs

UHF
F
T

…
…

SOrbitF…
T…

flag to use the UHF MO_Txt file
use the RHF MO_Txt file
use the UHF MO_Txt fileflag to use the MOSO_Txt file including spin-orbit interaction
use the MO_Txt file
use the MOSO_Txt fileModuleSortMO

Function
This program sorts MO ordering
If, SortMOA(1:3) = (/5, 9, 12/) is given in the namelist “&SortMO”, first three alpha MOs in the output
MO file are the 5-th, 9-th, and 12-th alpha MOs in the original input MO file, and the other MOs are
sorted in ascending order in the original ordering
Required NAMELIST&Control&SortMO
Prepared input data files
Name.MO
Name.MOSO
Created output data files (overwritten)
Name.MO
Name.MOSONamelist&SortMO

Parameters
NBF
NMO
UHF
SOrbit
SrtMOA
SrtMOB
SrtMOSO

number of basis functions
number of MOs
flag to use the UHF MOs
flag to use the MOSOs including spin-orbit interaction
integer array to indicate alpha MO numbers sorted
integer array to indicate beta MO numbers sorted
integer array to indicate MOSO numbers sorted

ModuleFChk2MO

Function
This module creates NTChem MO file and either OrbEne or OccNum files from a Gaussian fchk file.
Required NAMELIST&Control&FChk2MO
Prepared input data files{input}.fchk
Created output data files{input}.MO{input}.OrbEne or {input}.OccNum

NAMELIST &FChk2MO
Parameters
UHF
F
…
T
…

flag to indicate the molecular orbitals are spin-unrestricted (default = .FALSE.)
molecular orbitals are spin-unrestricted
molecular orbitals are spin-restricted

NatOrbflag to indicate that the orbital eigenvalues should be saved as occupation numbers,
rather than orbital energies (default = .FALSE.)
F…
eigenvalues are saved in .OrbEne fileT…
eigenvalues are saved in .OccNum file
IPrint0>= 1…
…

Print option (default = 0)
default printing
print molecular orbital coefficients

ModuleFChk2Dens

Function
This module creates an NTChem Dens file from a Gaussian fchk file.
Usage
fchk2dens.exe {input}.fchk {output}.Dens
Required NAMELIST
None
Prepared input data files{input}.fchk file
Created output data files{output}.Dens

ModuleDens2FChk

Function
This module creates
Usage
fchk2dens.exe {input1}.fchk {input2}.Dens {output}.fchk
Required NAMELIST
None
Prepared input data files{input1}.fchk{input2}.Dens
Created output data files{output}.fchk