Difference between revisions of "CamCASP/Interfaces"
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=NWChem= |
=NWChem= |
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==Interface== |
==Interface== |
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All we've used NWChem with are spherical GTOs. It supplied MO coefficients as standing in front of fully normalized spherical GTOs (like any sensible code should!). But the sign of some of these is different: |
All we've used NWChem with are spherical GTOs. It supplied MO coefficients as standing in front of fully normalized spherical GTOs (like any sensible code should!). But the sign of some of these is different: |
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<pre> |
<pre> |
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Revision as of 16:42, 8 December 2011
CamCASP => Interfaces
This page describes details of interfaces to various SCF codes.
NWChem
Interface
All we've used NWChem with are spherical GTOs. It supplied MO coefficients as standing in front of fully normalized spherical GTOs (like any sensible code should!). But the sign of some of these is different:
d1+ ==> - d1+ f1+ ==> - f1+ f3+ ==> - f3+ g1+ ==> - g1+ g3+ ==> - g3+
User-defined basis sets
Scratch_dir /scratch/alston/CH2-nwchem
start ch2-rhf
Geometry units angstrom
C 0.0 0.0 0.0
H1 0.92884 0.7079 -0.2
H2 -0.82884 0.7079 0.2
End
Basis Spherical Nosegment
carbon S
8236.0000000 0.000542430189
1235.0000000 0.004196427901
280.8000000 0.021540914108
79.2700000 0.083614949614
25.5900000 0.239871618922
8.9970000 0.443751820060
3.3190000 0.353579696469
0.3643000 -0.009176366076
carbon S
8236.0000000 -0.000196392234
1235.0000000 -0.001525950274
280.8000000 -0.007890449028
79.2700000 -0.031514870532
25.5900000 -0.096910008320
8.9970000 -0.220541526288
3.3190000 -0.296069112937
0.3643000 1.040503432950
carbon S
0.9059000 1.000000000000
carbon S
0.1285000 1.000000000000
carbon P
18.7100000 0.039426387165
4.1330000 0.244088984924
1.2000000 0.815492008943
carbon D
1.0970000 1.000000000000
carbon F
0.7610000 1.000000000000
hydrogen S
33.8700000 0.025494863235
5.0950000 0.190362765893
1.1590000 0.852162022245
hydrogen S
0.3258000 1.000000000000
hydrogen P
1.4070000 1.000000000000
End
Title "CH2 RHF/aTZ"
task scf
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.