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Subject: CCL:optimization in the excited state (CIS, G03)
Date: Wed, 22 Sep 2004 09:21:12 +0200
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Thread-Topic: CCL:optimization in the excited state (CIS, G03)
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From: "Igor Avilov" <avilovi^at^averell.umh.ac.be>
To: <CHEMISTRY^at^ccl.net>
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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.