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Re^2: About PCM in Firefly

Alex Granovsky

Dear Panwang,
Dear Thom,

XMCQDPT2 can be run with PCM provided that a MCSCF computation
is followed by a XMCQDPT2 computation within a single job.

In this case, XMCQDPT2 will use modified one-electron Hamiltonian
i.e. the standard one plus PCM contributions.

Note that:

1. The reaction field will not be self-consistent at the XMCQDPT2 level, but only at the MCSCF.

2. As already mentioned by Thom, for SA-MCSCF, the reaction field
is computed for the state-averaged density matrix at moment.

We'll be definitely extending the allowed possibilities for XMCQDPT2
plus PCM in the future.

Kind regards,
Alex Granovsky

On Sat Dec 21 '13 0:01am, Thomas Pijper wrote
>Dear Panwang,

>SA-MCSCF + PCM is possible, though presently the reaction field can only be calculated from the state-averaged density matrix. More information can be found in the thread below - I advise you to read all replies as they contain much information regarding the implementation:

>I'm not sure about XMCQDPT2 + PCM, Alex will have to answer that one.
>Kind regards,
>On Fri Dec 20 '13 9:05am, Panwang Zhou wrote
>>Dear Alex,

>>I wonder whether we can perform XMCQDPT2 calculations with PCM in Firefly, and we can perform geometry optimization with SA-MCSCF+PCM? Thanks in advance.


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