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From: "Michael E. Green" <green@sci.ccny.cuny.edu>
Subject: [NWCHEM] Discrepancy between Gaussian and NWChem
To: nwchem-users@emsl.pnl.gov
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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