Subject: State-Averaging in GAMESS 09/01

From: C Lovallo <[email-masked]>
Date: Tue, 6 Nov 2001 17:18:29 -0700 (MST)

I just received the Sept. 6, 2001 version of GAMESS and I am running
some tests. Does anyone know how to perform state-averaged MCSCF
calculations with this new version of GAMESS? To calculate for example
the 3F state of the Ti atom, I previously just state-averaged over the
lowest seven energy roots with mult=3. However, now GAMESS uses the
spatial symmetry in the MCSCF calculation, and of course the seven roots
corresponding to the F state have different spatial symmetries. Is it no
longer possible to state average roots of different spatial symmetries
(without resorting to C1 symmetry), or am I missing something here? Thanks
in advance for any help you can give. I'll summarize if interest exists.

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* Christopher Lovallo                                                    *
* Department of Chemistry                                                *
* University of Alberta                                                  *
* Edmonton, Alberta, Canada                                              *
* T6G 2G2                                                                *
* E-mail: [email-masked]                                           *
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* If we knew what it was we were doing, it would not be called research, *
* would it?                                                              *
*                          Albert Einstein                               *
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