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Message-ID: <475C074C.1050008@st-andrews.ac.uk>
Date: Sun, 09 Dec 2007 15:18:36 +0000
From: Herbert Fruchtl <herbert.fruchtl@st-andrews.ac.uk>
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To: "Michael E. Green" <green@sci.ccny.cuny.edu>
CC: nwchem-users@emsl.pnl.gov
Subject: Re: [NWCHEM] Discrepancy between Gaussian and NWChem
References: <web-12857486@cgate.sci.ccny.cuny.edu>
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I think the B3LYP implementations in Gaussian and NWChem are the same 
(VWN1), so that's not the problem. The default grid differs, but I 
wouldn't expect such a big difference. Are you choosing a spherical 
basis set? Gaussian always chooses the "right" angular functions (i.e. 
the ones that were used to develop a basis set), NWChem's default is 
Cartesian. 6-311G should use spherical harmonics. You need

basis "ao basis" spherical
   * library 6-311++G**
end

HTH,

   Herbert

Michael E. Green wrote:
> Hello,
>        I hope this condensed version is short enough that it won't 
> bounce, and still has enough information.
>        We have been looking at clusters of guanidinium+ carboxyl groups, 
> and varying amounts of water. Some of these we ran on both mpp2 using 
> NWChem and on a local cluster using Gaussian03. The energy, in single 
> point calculations using B3LYP/6-311++G**, differed by 0.0011 or 0.0012 
> %, very consistently for several such clusters.      Any suggestions 
> would be greatly appreciated. We are not quite sure what to make of 
> this. The discrepancies for HF are negligible, so the problem seems to 
> be related to B3LYP. Is the xc done differently in Gaussian and NWChem?
>     Thanks.
>                     Michael Green
>                            TABLE
>       Comparison of NWChem and Gaussian03 results
> 
>       Cluster       NWChem           Gaussian
>    Guan/Carbox    -552.607795     -552.6012577
> Guan/Carbox+charge -553.009680     -553.0031867
> Guan/carbox+4 W   -858.510161     -858.500352
> Guan/carbox+5 W   -856.349159     -856.339928
> Guan/carbox+6 W   -932.823458     -932.813426
> Guan/carbox+7 W   -1009.307067    -1009.295877
> 
> The first two lines have NWChem lower by 0.0012%, the rest by 0.0011%.
> The following input file is for Gaussian (first) followed by NWChem, for 
> the guanidinium/carboxylate case. Those with 4 - 7 added water molecules 
> were similar.
>   
> 1)Input file of guan/carboxylate cluster by CUNY's Gaussian03:
> %nproc=2
> # b3lyp/6-311++g** SP
>        RE-single-point-Energy
>        0 1
>    C
>    H                  1              B1
>    C                  2              B2    1               A1
>    H                  3              B3    2               A2    
> 1              D1
>    C                  3              B4    2               A3    
> 1              D2
>    H                  5              B5    3               A4    
> 2              D3
>    H                  5              B6    3               A5    
> 2              D4
>    N                  1              B7    3               A6    
> 2              D5
>    H                  8              B8    1               A7    
> 3              D6
>    N                  1              B9    8               A8    
> 3              D7
>    H                 10             B10    1               A9    
> 8              D8
>    H                 10             B11    1              A10    
> 8              D9
>    N                  1             B12   10              A11    
> 8             D10
>    H                 13             B13    1              A12   
> 10             D11
>    H                 13             B14    1              A13   
> 10             D12
>    O                 13             B15    1              A14   
> 10             D13
>    O                 16             B16   13              A15    
> 1             D14
>    C                 16             B17   13              A16    
> 1             D15
>    C                 18             B18   16              A17   
> 13             D16
>    H                 19             B19   18              A18   
> 16             D17
>    H                 19             B20   18              A19   
> 16             D18
>    H                 19             B21   18              A20   
> 16             D19
>    C                 19             B22   18              A21   
> 16             D20
>    H                 23             B23   19              A22   
> 18             D21
>    H                 23             B24   19              A23   
> 18             D22
>    H                  5             B25    3              A24    
> 2             D23
>         B1             3.32528786
>      B2             1.09247931
>      B3             1.09322880
>      B4             1.53202453
>      B5             1.09304047
>      B6             1.09341051
>      B7             1.36511162
>      B8             1.00810628
>      B9             1.32304454
>      B10            1.00551452
>      B11            1.09896381
>      B12            1.33389715
>      B13            1.00702378
>      B14            1.07218505
>      B15            2.64311791
>      B16            2.24345039
>      B17            1.26008414
>      B18            1.52878497
>      B19            1.09517340
>      B20            1.09575406
>      B21            2.16992276
>      B22            1.52697150
>      B23            1.09235827
>      B24            1.09201603
>      B25            1.09245506
>      A1            34.99111942
>      A2           105.65545128
>      A3           110.10045649
>      A4           110.83477252
>      A5           110.16527331
>      A6            28.40453463
>      A7           115.58713412
>      A8           121.66084336
>      A9           119.58047805
>      A10          120.65992629
>      A11          119.41204402
>      A12          118.92834347
>      A13          119.59506168
>      A14          118.47027537
>      A15           90.14628252
>      A16          117.73210926
>      A17          118.86012845
>      A18          106.86049074
>      A19          106.61536768
>      A20          143.56096162
>      A21          115.40066321
>      A22          111.16605943
>      A23          111.13984843
>      A24          111.68248630
>      D1           102.01528259
>      D2          -137.98277375
>      D3            60.11651402
>      D4           -59.34524247
>      D5           -29.28705333
>      D6          -160.81363348
>      D7            -5.89526328
>      D8             7.70516333
>      D9          -175.67173206
>      D10          179.40913893
>      D11         -166.04161677
>      D12           -4.22844152
>      D13           -4.39288221
>      D14            3.07143281
>      D15            3.65072225
>      D16          178.50876378
>      D17          126.71374215
>      D18         -121.11036879
>      D19            2.20546244
>      D20            2.57160731
>      D21           60.15670284
>      D22          -59.12458693
>      D23         -179.59340626
>       (2)Input file of R-E-cluster by PNNL's NWCHEM:
>    scratch_dir /scratch
> permanent_dir /home/sliao/third_p
> title "b-RE.nw"
> start b-RE.nw
> echo
> CHARGE 0
> GEOMETRY
> ZMATRIX
> C
> H                  1              B1
> C                  2              B2    1              A1
> H                  3              B3    2              A2     
> 1              D1
> C                3              B4    2              A3     
> 1              D2
> H                5              B5    3              A4     
> 2              D3
> H                5              B6    3              A5     
> 2              D4
> N                1              B7    3              A6     
> 2              D5
> H                8              B8    1              A7     
> 3              D6
> N                1              B9    8              A8     
> 3              D7
> H               10             B10    1              A9     
> 8              D8
> H               10             B11    1             A10     
> 8              D9
> N                1             B12   10             A11     
> 8             D10
> H               13             B13    1             A12    
> 10             D11
> H               13             B14    1             A13    
> 10             D12
> O               13             B15    1             A14    
> 10             D13
> O               16             B16   13             A15     
> 1             D14
> C               16             B17   13             A16     
> 1             D15
> C               18             B18   16             A17    
> 13             D16
> H               19             B19   18             A18    
> 16             D17
> H               19             B20   18             A19    
> 16             D18
> H               19             B21   18             A20    
> 16             D19
> C               19             B22   18             A21    
> 16             D20
> H               23             B23   19             A22    
> 18             D21
> H               23             B24   19             A23    
> 18             D22
> H                5             B25    3             A24     
> 2             D23
> CONSTANTS
>      B1             3.32528786
>      B2             1.09247931
>      B3             1.09322880
>      B4             1.53202453
>      B5             1.09304047
>      B6             1.09341051
>      B7             1.36511162
>      B8             1.00810628
>      B9             1.32304454
>      B10            1.00551452
>      B11            1.09896381
>      B12            1.33389715
>      B13            1.00702378
>      B14            1.07218505
>      B15            2.64311791
>      B16            2.24345039
>      B17            1.26008414
>      B18            1.52878497
>      B19            1.09517340
>      B20            1.09575406
>      B21            2.16992276
>      B22            1.52697150
>      B23            1.09235827
>      B24            1.09201603
>      B25            1.09245506
>      A1            34.99111942
>      A2           105.65545128
>      A3           110.10045649
>      A4           110.83477252
>      A5           110.16527331
>      A6            28.40453463
>      A7           115.58713412
>      A8           121.66084336
>      A9           119.58047805
>      A10          120.65992629
>      A11          119.41204402
>      A12          118.92834347
>      A13          119.59506168
>      A14          118.47027537
>      A15           90.14628252
>      A16          117.73210926
>      A17          118.86012845
>      A18          106.86049074
>      A19          106.61536768
>      A20          143.56096162
>      A21          115.40066321
>      A22          111.16605943
>      A23          111.13984843
>      A24          111.68248630
>      D1           102.01528259
>      D2          -137.98277375
>      D3            60.11651402
>      D4           -59.34524247
>      D5           -29.28705333
>      D6          -160.81363348
>      D7            -5.89526328
>      D8             7.70516333
>      D9          -175.67173206
>      D10          179.40913893
>      D11         -166.04161677
>      D12           -4.22844152
>      D13           -4.39288221
>      D14            3.07143281
>      D15            3.65072225
>      D16          178.50876378
>      D17          126.71374215
>      D18         -121.11036879
>      D19            2.20546244
>      D20            2.57160731
>      D21           60.15670284
>      D22          -59.12458693
>      D23         -179.59340626
> end
> end
>    basis
> C library 6-311++g**
> H library 6-311++g**
> O library 6-311++g**
> N library 6-311++g**
> end
> dft
>    xc b3lyp
> end
> print low
> task dft
> 
> 
>                                                              

-- 
Herbert Fruchtl
EaStCHEM Fellow
School of Chemistry
University of St Andrews