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Re: About PCM in Firefly

Thomas Pijper
thomaspijper@hotmail.com


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.

>


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