Subject: CCL:the ground state calculation with g98

From: Dai Bing <bdai..at..mail.ustc.edu.cn>
Date: Fri, 13 Jun 2003 17:07:44 +0800 (CST)

Dear CCLers,
   A simple Opt calculation with g98, HOMO and LUMO are the
same symmetry, such as PI. But the energy of LUMO is lower than
the one of HOMO, what's the problem? and how to resolve?
   The following two methods don't work. :(
   1. Stable=opt.
   2. change the symmetry of the molecule, HOMO and LUMO
change to A1 and B1, then use guess=alter.

   Can someone help me? Thanks.

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Bing Dai,
Ph.D. Candidate,
Laboratory of Bond Selective Chemistry,
University of Science and Technology of China,
Chinese Academy of Sciences.
Hefei, Anhui, 230026,
People's Republic of China,
Tel.: 86-551-3603418,3603748,3601084
Fax.: 86-551-3602969
Http://www.bsc.ustc.edu.cn/~bdai
E-mail: bdai..at..mail.ustc.edu.cn
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