From chemistry-request@ccl.net Fri Sep 24 08:25:28 2004
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Date: Fri, 24 Sep 2004 15:36:02 +0200 (CEST)
From: Dufaure Corinne <corinne_dufaure_at_yahoo.fr>
Subject: configuration interaction
To: chemistry_at_ccl.net
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Dear Netters,
 
I try to study excited states of an organic molecule using G98.
I would like to find the energy of the four lower excited states. I use CI.
 
I did CIS and get the information I wanted but with wrong values for the energy of the excited states. so I would like to include double substitutions in the calculation. I use the keyword CISD : I get the total energy corrected by the CI but I could not get the energy of the excited states.
Is it possible to have this information with G98?
Any advice for another code?
 
thanks, bye,
C.

		
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<DIV>Dear Netters,</DIV>
<DIV>&nbsp;</DIV>
<DIV>I try to study excited states of an organic molecule using G98.</DIV>
<DIV>I would like to find the energy of the four lower excited states. I use CI.</DIV>
<DIV>&nbsp;</DIV>
<DIV>I did CIS and get&nbsp;the information I wanted but with wrong values for the energy of the excited states. so I would like to include double substitutions in the calculation. I use the keyword CISD : I get the total energy corrected by the CI but I could not get the energy of the excited states.</DIV>
<DIV>Is it possible to have this information with G98?</DIV>
<DIV>Any advice for another code?</DIV>
<DIV>&nbsp;</DIV>
<DIV>thanks, bye,</DIV>
<DIV>C.</DIV><p>
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