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

Cimiraglia Renzo cim at unife.it
Sat Nov 15 10:09:01 GMT 2014

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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