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Re: Averaging states of different symmetries in the same run

sanya
sanya@photonics.ru


You may try PURES=.f., it permits state-averaging over states with different multiplicity. It may also work for the states of different symmetry, but I am not sure, you'll better try and see.

On Sat Mar 2 '13 3:23pm, Antonio Carlos Borin wrote
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>Dear Prof. Alex,

>In reply to your message, Im posting the input file and I will try to better explain what I want to do.

>Please, note that it is the input file you sent me in reply to a previous question about excited states I posted on Mon Feb 18 '13 4:01pm.

>Dr. Solntsev Pasha was of great help, but maybe you can find other solution.

>I want to compute the excited states of adenine, employing Cs symmetry; therefore, I need to compute A' and A'' states.

>In MOLPRO and ORCA, for instance, we can do state-average casscf (sa-casscf) averaging over states belonging to different irreducible representations. So, the A' and A'' states can be computed in the same run. In MOLCAS this is not possible and we have to compute the A' states in a step and the A'' states in other step.

>My question is: is it possible to do the sa-casscf and XMCQDPT calculations averaging over the A' and A'' states in the same job? Or we need to do it as with MOLCAS.

>As Dr. Solntsev Pasha said, it is possible to do it without symmetry, the "default" solution. But I would like to know if it is possible to do it employing symmetry (Cs in this case).

>Which keywords do I need to add to the attached input file to do it?

>Thank you for your attention
>Best regards,
>Antonio


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