[molpro-user] analytic gradients not used during geometry optimization when proc specified

[Werner Gyorffy]

Dear Benj,

This is a slightly modified version of your input which does the job you 
wanted:

***,h2o
memory,150,M
gthresh,oneint=1.d-14,twoint=1.d-14,zero=1.d-14

oc2    =     1.400000

angstrom
symmetry,auto
geom={
  c;
  o,   1, oc2;
}
basis=avtz;

hf;
ccsd;
{optg,energy=1.d-5,gradient=1.d-5,numhess=5,hessproc=b3lyphess}

proc b3lyphess
basis=avdz; ! for example
hf;
ks,b3lyp;
endproc

---

Regards,

Werner Gyorffy.

On 05/21/2013 11:38 PM, Benj FitzPatrick wrote:
> Hello all,
> I am trying to perform geometry optimizations using a hessian procedure
> with a smaller basis set, which then requires I use another procedure
> for the energy and gradient calculations (otherwise the hessian basis
> set becomes the default). The first point uses the analytic CCSD
> gradients, but after the hessian calculation numerical CCSD gradients
> are used. Have I specified one of my procedures incorrectly or is
> something more nefarious going on?
> Thanks,
> Benj FitzPatrick
>
> ***,h2o
> memory,150,M
> gthresh,oneint=1.d-14,twoint=1.d-14,zero=1.d-14
>
> oc2    =     1.400000
>
> angstrom
> symmetry,auto
> geom={
>   c;
>   o,   1, oc2;
> }
> basis=avtz;
> {optg,root=1,energy=1.d-5,gradient=1.d-5,procedure=ccsdavtz,numhess=5,hessproc=b3lyphess}
>
> proc ccsdavtz
> hf;
> ccsd;
> endproc
>
> proc b3lyphess
> hf;
> ks,b3lyp;
> endproc
>
>
>
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