CamCASP/Interfaces

CamCASP => Interfaces

This page describes details of interfaces to various SCF codes. Also see details of basis sets given in section Basis functions .

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

The EMSL Basis portal supplies basis sets with the atom symbol in place of a name. So perhaps we can use the symbol instead. We will need a converter to convert our GAMESS(US) formatted basis sets to NWChem format.

GAMESS(US)

Interface Details

GAMESS(US) uses Spherical GTOs in a slightly different way from other codes. The MO coefficients of its spherical GTOs are not supplied as standing in front of the components of the spherical GTOs, but rather they stand in front of the Cartesian components. To make this concrete, rather than supply 5 sets of 5 MO coefficients for a spherical d-function (each set of 5 would correspond to an MO), GAMESS(US) will supply 5 sets of 6 coefficients. Each of these 6 would stand in front of Cartesian GTOs. This is OK, but the normalization of these Cartesian GTOs is rather awkward. I have worked out the transformation matrices from these Cartesian GTOs to an equivalent spherical set.

The interface code is based on the gamsintf.F code from SAPT2006, but has been heavily modified. More on this later.

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
...
...
     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
...
...
     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

The '1.0's in the angular momenta lines does not seem to be needed.