Subject: RE: optimization in the excited state (CIS, G03)

From: "Mark Thompson" <mark=at=arguslab.com>
Date: Wed, 22 Sep 2004 09:46:33 -0700

Perhaps you are near a state crossing.
Mark

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request=at=ccl.net]On
Behalf Of Igor Avilov
Sent: Wednesday, September 22, 2004 12:21 AM
To: CHEMISTRY=at=ccl.net
Subject: CCL:optimization in the excited state (CIS, G03)

Dear colleages,

Recently I encountered a problem with geometry optimization in S1 state by
CIS method (realized in G03).

First of all the total energy did not decrease from larger value to the
smaller one, but increased (!), then the optimization process began to
oscillate between two structures.

Could you suggest the explanation (and possible remedy) for this behaviour?

I'm sorry if I ask the question that was already answered.

Thank you in advance,
Igor Avilov.

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