[molpro-user] Basis set issue in SAPT

[Kirk Peterson]

Hi,

You need to set the basis before you calculate the integrals.  If you  
check the output you'll find that
it defaulted to vdz in both cases.

-Kirk

On Apr 12, 2007, at 7:27 PM, Bun Chan wrote:

> Hi,
>
> I ran two SAPT calculations where the only difference is in the  
> basis set.  Somehow I got identical results from both jobs.  Is  
> there anything wrong with my inputs?
>
> Cheers,
>
> Bun
>
>
> Job 1:
> ***
> Memory,100,M
> geomtyp=xyz;
> Geometry={nosym;noorient;
> 5
>
> F1        1.117969   -0.568465   -0.384342
> F2        1.662408    0.598679    0.258133
> H1        0.000104   -0.535727   -0.001600
> F3       -1.116391   -0.567823    0.385069
> F4       -1.663998    0.597134   -0.258683
> }
> int,,cart;
> set,charge=1;
> basis=6-31G(d);
>
> ca=2101.2;
> cb=2102.2;
>
> dummy,F3,F4;
> set,charge=1;
> {hf;
> save,$ca}
> sapt;monomerA
>
> dummy,F1,F2,H1;
> set,charge=0;
> {hf;
> save,$cb}
> sapt;monomerB
>
> sapt;intermol,ca=$ca,cb=$cb
> ---
>
> Job 2:
> ***
> Memory,100,M
> geomtyp=xyz;
> Geometry={nosym;noorient;
> 5
>
> F1        1.117969   -0.568465   -0.384342
> F2        1.662408    0.598679    0.258133
> H1        0.000104   -0.535727   -0.001600
> F3       -1.116391   -0.567823    0.385069
> F4       -1.663998    0.597134   -0.258683
> }
> int,,cart;
> set,charge=1;
> basis=6-31+G(d,p);
>
> ca=2101.2;
> cb=2102.2;
>
> dummy,F3,F4;
> set,charge=1;
> {hf;
> save,$ca}
> sapt;monomerA
>
> dummy,F1,F2,H1;
> set,charge=0;
> {hf;
> save,$cb}
> sapt;monomerB
>
> sapt;intermol,ca=$ca,cb=$cb
> ---
>