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

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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