Difference between revisions of "CamCASP/Interfaces"

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import>Am592
 
import>Am592
Line 6: Line 6:
   
 
=GAMESS(US)=
  
=GAMESS(US)=
  +
==Examples==
  +
===User-defined basis sets===
  +
<pre>
  +
$CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE
  +
UNITS=BOHR NPRINT=-5 NOSYM=1 INTTYP=HONDO
  +
ISPHER=1 ITOL=26 ICUT=24 $END
  +
$SYSTEM MEMORY=220000 $END
  +
$GUESS GUESS=HCORE $END
  +
$DATA
  +
Ar in ArHF 86 functions, acpVDZ basis: monomer A, DCBS
  +
C1
  +
Ar 18.0 0.0 0.0 5.0
  +
S 7 1.0
  +
1 6928373.0 0.000002
  +
2 1037230.0 0.000015
  +
3 236034.70 0.000078
  +
4 66858.440 0.000329
  +
5 21813.690 0.001197
  +
6 7875.9300 0.003898
  +
7 3072.2630 0.011563
  +
S 10 1.0
  +
1 1274.5120 0.031361
  +
2 555.99500 0.076762
  +
3 252.80110 0.163303
  +
4 118.90690 0.280177
  +
5 57.450650 0.333084
  +
6 28.090080 0.208711
  +
7 13.097940 0.040730
  +
8 6.5044220 -0.000735
  +
9 3.2532260 0.001640
  +
10 1.6151790 -0.000616
  +
S 10 1.0
  +
1 1274.5120 -0.009149
  +
2 555.99500 -0.023126
  +
3 252.80110 -0.052815
  +
4 118.90690 -0.103877
  +
5 57.450650 -0.162331
  +
6 28.090080 -0.142725
  +
7 13.097940 0.093518
  +
8 6.5044220 -0.000735
  +
9 3.2532260 0.001640
  +
10 1.6151790 -0.000616
  +
S 10 1.0
  +
1 1274.5120 -0.009149
  +
2 555.99500 -0.023126
  +
3 252.80110 -0.052815
  +
4 118.90690 -0.103877
  +
5 57.450650 -0.162331
  +
6 28.090080 -0.142725
  +
7 13.097940 0.093518
  +
8 6.5044220 0.462721
  +
9 3.2532260 0.473443
  +
10 1.6151790 0.127001
  +
S 10 1.0
  +
1 1274.5120 0.002865
  +
2 555.99500 0.007275
  +
3 252.80110 0.016703
  +
4 118.90690 0.033382
  +
5 57.450650 0.053551
  +
6 28.090080 0.049558
  +
7 13.097940 -0.035751
  +
8 6.5044220 -0.208326
  +
9 3.2532260 -0.352806
  +
10 1.6151790 -0.077718
  +
S 1 1.0
  +
1 0.7404010 1.0
  +
S 1 1.0
  +
1 0.3315070 1.0
  +
S 1 1.0
  +
1 0.144030 1.0
  +
S 1 1.0
  +
1 0.062577 1.0
  +
P 7 1.0
  +
1 10010.950 0.000027
  +
2 2369.5560 0.000242
  +
3 769.72550 0.001401
  +
4 294.61000 0.006189
  +
5 124.98400 0.022029
  +
6 56.891690 0.064359
  +
7 27.264940 0.150258
  +
P 6 1.0
  +
1 13.496760 0.266433
  +
2 6.8031790 0.340700
  +
3 3.4775980 0.260939
  +
4 1.7649750 0.084622
  +
5 0.8721890 0.007168
  +
6 0.4154280 0.000767
  +
P 6 1.0
  +
1 13.496760 -0.081056
  +
2 6.8031790 -0.109419
  +
3 3.4775980 -0.081310
  +
4 1.7649750 0.085234
  +
5 0.8721890 0.316060
  +
6 0.4154280 0.411680
  +
P 1 1.0
  +
1 0.1923030 1.0
  +
P 1 1.0
  +
1 0.0855670 1.0
  +
D 1 1.0
  +
1 0.840 1.0
  +
D 1 1.0
  +
1 0.174 1.0
  +
F 1 1.0
  +
1 0.23 1.0
  +
  +
H 0.0 0.0 1.645511268 0.0
  +
S 10 1.0
  +
1 6909.251 0.00001
  +
2 1034.623 0.00006
  +
3 235.4512 0.00033
  +
4 66.68922 0.00138
  +
5 21.75548 0.00500
  +
6 7.853013 0.01608
  +
7 3.062057 0.04618
  +
8 1.269367 0.11624
  +
9 0.553063 0.24107
  +
10 0.250866 0.35925
  +
S 1 1.0
  +
1 0.117111 1.0
  +
S 1 1.0
  +
1 0.054654 1.0
  +
P 1 1.0
  +
1 0.392 1.0
  +
P 1 1.0
  +
1 0.142 1.0
  +
D 1 1.0
  +
1 0.226 1.0
  +
  +
F 0.0 0.0 -0.087288732 0.0
  +
S 6 1.0
  +
1 72075.71 0.000060
  +
2 20416.83 0.000251
  +
3 6661.458 0.000916
  +
4 2405.188 0.002987
  +
5 938.2595 0.008882
  +
6 389.2710 0.024232
  +
S 8 1.0
  +
1 316699.7 -0.000003
  +
2 169.8499 -0.014536
  +
3 77.24367 -0.033235
  +
4 36.32874 -0.067066
  +
5 17.57387 -0.110984
  +
6 8.693530 -0.134146
  +
7 4.321769 -0.038741
  +
8 1.959520 0.229727
  +
S 9 1.0
  +
1 2115112.0 0.000002
  +
2 316699.7 0.000011
  +
3 169.8499 0.060031
  +
4 77.24367 0.131135
  +
5 36.32874 0.238563
  +
6 17.57387 0.324308
  +
7 8.693530 0.264376
  +
8 4.321769 0.090284
  +
9 1.959520 0.007258
  +
S 1 1.0
  +
1 0.903185 1.0
  +
S 1 1.0
  +
1 0.410405 1.0
  +
S 1 1.0
  +
1 0.182024 1.0
  +
P 10 1.0
  +
1 2641.133 0.000016
  +
2 625.1424 0.000141
  +
3 203.1062 0.000811
  +
4 77.73855 0.003544
  +
5 32.92397 0.012376
  +
6 14.90071 0.035842
  +
7 7.082732 0.086781
  +
8 3.486351 0.167378
  +
9 1.740980 0.249265
  +
10 0.866502 0.289260
  +
P 2 1.0
  +
1 0.426099 0.254854
  +
2 0.206097 0.142076
  +
P 1 1.0
  +
1 0.095982 1.0
  +
D 2 1.0
  +
1 2.9532 0.18353
  +
2 0.9186 0.51058
  +
D 2 1.0
  +
1 0.2668 0.69925
  +
2 0.0775 0.42926
  +
F 1 1.0
  +
1 0.275 1.0
  +
  +
$END
  +
$SCF NCONV=9 $END
  +
$INTGRL NOPK=1 NINTMX=2048 $END
  +
$MOROKM MOROKM=.FALSE. $END
  +
</pre>
  +
  +
  +
==Interface Details==
 
In the process of getting this one done. The interface code is based on the '''gamsintf.F''' code from SAPT2006, but has been heavily modified. More on this later.
 
In the process of getting this one done. The interface code is based on the '''gamsintf.F''' code from SAPT2006, but has been heavily modified. More on this later.
   

Revision as of 15:18, 2 December 2011

CamCASP => Interfaces

This page describes details of interfaces to various SCF codes.

NWChem

GAMESS(US)

Examples

User-defined basis sets

 $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE
         UNITS=BOHR NPRINT=-5 NOSYM=1 INTTYP=HONDO
         ISPHER=1 ITOL=26 ICUT=24 $END
 $SYSTEM MEMORY=220000 $END
 $GUESS  GUESS=HCORE $END
 $DATA
Ar in ArHF 86 functions, acpVDZ basis: monomer A, DCBS
C1
Ar        18.0    0.0         0.0      5.0
     S  7 1.0
     1  6928373.0   0.000002
     2  1037230.0   0.000015
     3  236034.70   0.000078
     4  66858.440   0.000329
     5  21813.690   0.001197
     6  7875.9300   0.003898
     7  3072.2630   0.011563
     S 10 1.0
     1  1274.5120   0.031361
     2  555.99500   0.076762
     3  252.80110   0.163303
     4  118.90690   0.280177
     5  57.450650   0.333084
     6  28.090080   0.208711
     7  13.097940   0.040730
     8  6.5044220  -0.000735
     9  3.2532260   0.001640
    10  1.6151790  -0.000616
     S 10 1.0
     1  1274.5120  -0.009149
     2  555.99500  -0.023126
     3  252.80110  -0.052815
     4  118.90690  -0.103877
     5  57.450650  -0.162331
     6  28.090080  -0.142725
     7  13.097940   0.093518
     8  6.5044220  -0.000735
     9  3.2532260   0.001640
    10  1.6151790  -0.000616
     S 10 1.0
     1  1274.5120  -0.009149
     2  555.99500  -0.023126
     3  252.80110  -0.052815
     4  118.90690  -0.103877
     5  57.450650  -0.162331
     6  28.090080  -0.142725
     7  13.097940   0.093518
     8  6.5044220   0.462721
     9  3.2532260   0.473443
    10  1.6151790   0.127001
     S 10 1.0
     1  1274.5120   0.002865
     2  555.99500   0.007275
     3  252.80110   0.016703
     4  118.90690   0.033382
     5  57.450650   0.053551
     6  28.090080   0.049558
     7  13.097940  -0.035751
     8  6.5044220  -0.208326
     9  3.2532260  -0.352806
    10  1.6151790  -0.077718
     S  1 1.0
     1  0.7404010   1.0
     S  1 1.0
     1  0.3315070   1.0
     S  1 1.0
     1  0.144030    1.0
     S  1 1.0
     1  0.062577    1.0
     P  7 1.0
     1  10010.950   0.000027
     2  2369.5560   0.000242
     3  769.72550   0.001401
     4  294.61000   0.006189
     5  124.98400   0.022029
     6  56.891690   0.064359
     7  27.264940   0.150258
     P  6 1.0
     1  13.496760   0.266433
     2  6.8031790   0.340700
     3  3.4775980   0.260939
     4  1.7649750   0.084622
     5  0.8721890   0.007168
     6  0.4154280   0.000767
     P  6 1.0
     1  13.496760  -0.081056
     2  6.8031790  -0.109419
     3  3.4775980  -0.081310
     4  1.7649750   0.085234
     5  0.8721890   0.316060
     6  0.4154280   0.411680
     P  1 1.0
     1  0.1923030   1.0
     P  1 1.0
     1  0.0855670   1.0
     D  1 1.0
     1  0.840       1.0
     D  1 1.0
     1  0.174       1.0
     F  1 1.0
     1  0.23        1.0

H          0.0    0.0         1.645511268   0.0
     S 10 1.0
     1  6909.251    0.00001
     2  1034.623    0.00006
     3  235.4512    0.00033
     4  66.68922    0.00138
     5  21.75548    0.00500
     6  7.853013    0.01608
     7  3.062057    0.04618
     8  1.269367    0.11624
     9  0.553063    0.24107
    10  0.250866    0.35925
     S  1 1.0
     1  0.117111    1.0
     S  1 1.0
     1  0.054654    1.0
     P  1 1.0
     1  0.392       1.0
     P  1 1.0
     1  0.142       1.0
     D  1 1.0
     1  0.226       1.0

F          0.0    0.0       -0.087288732   0.0
     S  6 1.0
     1  72075.71    0.000060
     2  20416.83    0.000251
     3  6661.458    0.000916
     4  2405.188    0.002987
     5  938.2595    0.008882
     6  389.2710    0.024232
     S  8 1.0
     1  316699.7   -0.000003
     2  169.8499   -0.014536
     3  77.24367   -0.033235
     4  36.32874   -0.067066
     5  17.57387   -0.110984
     6  8.693530   -0.134146
     7  4.321769   -0.038741
     8  1.959520    0.229727
     S  9 1.0
     1 2115112.0    0.000002
     2  316699.7    0.000011
     3  169.8499    0.060031
     4  77.24367    0.131135
     5  36.32874    0.238563
     6  17.57387    0.324308
     7  8.693530    0.264376
     8  4.321769    0.090284
     9  1.959520    0.007258
     S  1 1.0
     1  0.903185    1.0
     S  1 1.0
     1  0.410405    1.0
     S  1 1.0
     1  0.182024    1.0
     P 10 1.0
     1  2641.133    0.000016
     2  625.1424    0.000141
     3  203.1062    0.000811
     4  77.73855    0.003544
     5  32.92397    0.012376
     6  14.90071    0.035842
     7  7.082732    0.086781
     8  3.486351    0.167378
     9  1.740980    0.249265
    10  0.866502    0.289260
     P  2 1.0
     1  0.426099    0.254854
     2  0.206097    0.142076
     P  1 1.0
     1  0.095982    1.0
     D  2 1.0
     1  2.9532      0.18353
     2  0.9186      0.51058
     D  2 1.0
     1  0.2668      0.69925
     2  0.0775      0.42926
     F  1 1.0
     1  0.275       1.0

 $END
 $SCF NCONV=9 $END
 $INTGRL NOPK=1 NINTMX=2048 $END
 $MOROKM MOROKM=.FALSE. $END


Interface Details

In the process of getting this one done. The interface code is based on the gamsintf.F code from SAPT2006, but has been heavily modified. More on this later.

The remaining problem is one of normalization. It still isn't clear to me what normalization GAMESS(US) uses.

Retrieved from "http://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=CamCASP/Interfaces&oldid=4177"