[molpro-user] NEVPT2 with more than 14 orbitals in the active space

[Quan Phung]

Dear Prof. Renzo Cimiraglia,

Thank you for your answer.
After changing the parameters, I have another error "arg of npos too
large", which can be fixed by also changing koopro4.F
if((kdet-ifirst+1).gt.10000)

Is it fine to do this?

Best regards,
Quan

On Sat, Nov 15, 2014 at 11:09 AM, Cimiraglia Renzo <cim at unife.it> wrote:

> Hi,
> in order to increase the maximum number of active orbitals, you can
> manually change the parameters mxact in koopro4.F and maxact in dypc.F to
> the desired values. If such number should overcome 18 (which is not
> recommended) you should also change common/lindc/ accordingly.
> Renzo Cimiraglia
>
> On Fri, Nov 14, 2014 at 10:56 AM, Quan Phung <manhquank9 at gmail.com> wrote:
>
>> Dear Molpro users,
>>
>> Is it possible to do NEVPT2 with more than 14 orbitals in the active
>> space?
>> I can modify the source code to overcome this limit but I'm not sure if I
>> have meaningful numbers.
>>
>> Best regards,
>> Quan
>>
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>
>
>
> --
> +------------------------------------------------+
> Prof. Renzo Cimiraglia        |Dipartimento di Chimica
> cim at unife.it                       |Via Borsari 46
> phone 0532-455139           |I-44100 Ferrara
> fax   0532-240709             |Italy
>
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