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

[Benj FitzPatrick]

Werner,
Thank you for this suggestion. I should have mentioned that this was one of
the permutations I tried. The problem is that after the first iteration
optg defaults to the basis set defined in hessproc. This is most easily
seen in the molpro.log file which shows the # of external orbitals for avtz
as 33  21  21  10, and avdz is 17   9   9   4. This problem is what led me
to try using proc and hessproc.
Thanks,
Benj


On Wed, May 22, 2013 at 8:34 AM, Werner Gyorffy <
gyorffy at theochem.uni-stuttgart.de> wrote:

> 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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