Alex Granovsky
gran@classic.chem.msu.su
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
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>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:
>http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C302e66878NzG-8547-1346-00.htm
>
>
>I'm not sure about XMCQDPT2 + PCM, Alex will have to answer that one.
>
>
>Kind regards,
>Thom
>
>
>
>
>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.
>>