Difference between revisions of "CamCASP/Interfaces"
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import>Am592 |
import>Am592 |
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=GAMESS(US)= |
=GAMESS(US)= |
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==Examples== |
==Examples== |
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| − | ===User-defined basis sets=== |
+ | ===User-defined basis sets with ghost-functions=== |
<pre> |
<pre> |
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$CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE |
$CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE |
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$MOROKM MOROKM=.FALSE. $END |
$MOROKM MOROKM=.FALSE. $END |
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</pre> |
</pre> |
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| − | |||
==Interface Details== |
==Interface Details== |
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Revision as of 15:19, 2 December 2011
CamCASP => Interfaces
This page describes details of interfaces to various SCF codes.
NWChem
GAMESS(US)
Examples
User-defined basis sets with ghost-functions
$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.