Re: CASSCF PCM excited state optimization


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Posted by Steven on September 19, 2012 at 09:25:49:

In Reply to: CASSCF PCM excited state optimization posted by Brian Solis on August 17, 2012 at 21:58:33:

: I wish to perform a geometry optimization in the presence of solvent to an excited state in a state-averaged CASSCF calculation. I currently have an optimized CASSCF PCM structure for the ground state, which I obtained using:

: RF-Input
: PCM-model
: solvent = dichloroethane
: End of RF-Input
: ...
: &RASSCF
: rlxroot=1

:
: To optimize the molecule to an excited state I added the keyword "rfroot=5" (for S_4) and changed rlxroot=5 in &RASSCF.

This alone will not calculate the 5th root, but I assume you are using the CIRoot keyword as well?
It helps if you post your actual input... ;)




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if B is 1s22s22p1, what is Li?

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