From owner-nwchem-users@emsl.pnl.gov Sun Oct 17 20:33:59 2004
Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1])
	by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i9I3Xx5J009039
	for <nwchem-users-outgoing@odyssey.emsl.pnl.gov>; Sun, 17 Oct 2004 20:33:59 -0700 (PDT)
Received: (from majordom@localhost)
	by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i9I3XxoF009038
	for nwchem-users-outgoing; Sun, 17 Oct 2004 20:33:59 -0700 (PDT)
Date: Sun, 17 Oct 2004 23:31:11 -0400
From: "William F. Polik" <polik@hope.edu>
Subject: GIAO Calculation
X-Sender: polik@webmail.hope.edu (Unverified)
To: nwchem-users@emsl.pnl.gov
Message-id: <5.2.0.9.2.20041017231847.025146e8@webmail.hope.edu>
MIME-version: 1.0
X-Mailer: QUALCOMM Windows Eudora Version 5.2.0.9
Content-type: text/plain; charset=us-ascii; format=flowed
X-WM-Posted-At: hope.edu; Sun, 17 Oct 04 23:36:40 -0400
Sender: owner-nwchem-users@emsl.pnl.gov
Precedence: bulk

Dear NWChem Users,

I am trying to get a simple NMR chemical shift calculation to run, using a 
GAIO property calculation.  When I request the calculation using NWChem 
4.6, the GIAO CPHF calculation apparently converges, starts a new part of 
the calculation, and then does not converge.

Any idea of what is going wrong?

The input and relevant output follow.

Thanks,

Will Polik

===== INPUT FILE =====

title "H2CO_NMR"

echo

charge 0

geometry
zmatrix
C
O 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1
variables
A1 120.00000
A2 120.00000
D1 180.00000
B1 1.2750000
B2 1.0900000
B3 1.0900000
end
end

basis noprint
   * library 3-21G
end

scf
   noprint "final vectors analysis"
   singlet
end
task scf energy

property
   dipole
   mulliken
   giao
end
task property

====================

===== OUTPUT FILE (GIAO part only) =====

...
           ---------------------------------------------------------
           -giao- magnetic susceptibility/chemical shielding tensors
           ---------------------------------------------------------

  ----- $GIA -----

  MAXIT  =         50
  CNVA   =    0.00100
  CNVB   =    0.00100
  DAMP   =    0.50000

  diamagnetic susceptibility tensor -b20- (a.u.) =
  ------------------------------------------------

  b20(xx) =        53.8275589847
  b20(yy) =        47.8133766491
  b20(zz) =        23.4762195988
  b20(xy) =         0.0000000000
  b20(xz) =         0.0000000000
  b20(yz) =         0.0000000000


           ---------------------------
           -GIAO- 2 ELECTRON INTEGRALS
           ---------------------------
           ELAPSED - CPU- TIME =      0.760     TOTAL - CPU- TIME =      1.160
           ELAPSED -WALL- TIME =      0.758     TOTAL -WALL- TIME =      1.287
    0         0.000000000     0.000000000     0.000000000     0.000000000 
0   0       112  0

  #quartets = 5.499E+03 #integrals = 1.578E+04 #direct =  0.0% #cached =100.0%


  Integral file          = ./H2CO_NMR.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
  Max. records in memory =      2        Max. records in file   =  10514
  No. of bits per label  =      8        No. of bits per value  =     64


  Parallel integral file used       1 records with       0 large values

    1         0.000000000     0.000000000    -0.247547064    -1.061738945 
10   8        27  0

  #quartets = 5.499E+03 #integrals = 1.578E+04 #direct =  0.0% #cached =100.0%


  Integral file          = ./H2CO_NMR.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
  Max. records in memory =      2        Max. records in file   =  10514
  No. of bits per label  =      8        No. of bits per value  =     64


  Parallel integral file used       1 records with       0 large values

    2         0.000000000     0.000000000    -0.050005766    -1.111744711 
10   8        19  0

...

   16         0.000000000     0.000000000    -0.000447206    -1.230871203 
10   8         0  1
  -GIAO- CPHF CONVERGED
    0         0.000000000     0.000000000     0.000000000     0.000000000 
0   0       112  0

  #quartets = 5.499E+03 #integrals = 1.577E+04 #direct =  0.0% #cached =100.0%


  Integral file          = ./H2CO_NMR.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
  Max. records in memory =      2        Max. records in file   =  10514
  No. of bits per label  =      8        No. of bits per value  =     64


  Parallel integral file used       1 records with       0 large values

    1         0.000000000     0.000000000     0.776871279     2.043649567 
9   6        16  0

  #quartets = 5.499E+03 #integrals = 1.577E+04 #direct =  0.0% #cached =100.0%


  Integral file          = ./H2CO_NMR.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
  Max. records in memory =      2        Max. records in file   =  10514
  No. of bits per label  =      8        No. of bits per value  =     64


  Parallel integral file used       1 records with       0 large values

    2         0.000000000     0.000000000     0.258402110     2.302051677 
9   6        15  0

...

50         0.000000000     0.000000000    -0.002594440    -6.360454651   9 
  8         1  0

  #quartets = 5.547E+03 #integrals = 1.585E+04 #direct =  0.0% #cached =100.0%


  Integral file          = ./H2CO_NMR.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
  Max. records in memory =      2        Max. records in file   =  10514
  No. of bits per label  =      8        No. of bits per value  =     64


  Parallel integral file used       1 records with       0 large values

   51         0.000000000     0.000000000    -0.002338449    -6.362793100 
9   8         1  0

  #quartets = 5.547E+03 #integrals = 1.585E+04 #direct =  0.0% #cached =100.0%


  Integral file          = ./H2CO_NMR.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
  Max. records in memory =      2        Max. records in file   =  10514
  No. of bits per label  =      8        No. of bits per value  =     64


  Parallel integral file used       1 records with       0 large values

  too many iterations in the -giao- cphf . stop.

  ------------------------------------------------------------------------
                                JOB STOPPED

  PROGRAM STOP IN - GIAOX-

  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
   CALLS IT QUIT FROM HND_HNDERR         0
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
   current input line :
     38: task property
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
  This error has not yet been assigned to a category
  ------------------------------------------------------------------------
  For more information see the NWChem manual at
  http://www.emsl.pnl.gov/docs/nwchem/nwchem.html


  For further details see manual section:
  No section for this 
category 

0:0: CALLS IT QUIT FROM HND_HNDERR:: 0
   0: ARMCI aborting 0 (0).

====================






================================
Dr. William F. Polik
Hofma Professor of Chemistry

Department of Chemistry
Hope College
35 East 12th Street
Holland, MI  49422-9000
USA

polik@hope.edu
http://www.chem.hope.edu/~polik
tel: (616) 395-7639
fax: (616) 395-7118
================================