Subject: help: CIS convergence with G94/G98

From: "Xianofeng . Duan MLBP CON" <[email-masked]>
Date: Wed, 10 Jun 1998 10:33:06 -0400 (EDT)

Dear netters:
 
 I had problems to get Cis calculations converged for a large molecule 
with 518 electrons and 974 basis functions. What we need to get is the first 
triplet state. Since the molecule has C2v symmetry, I first asked 
Nstates=4, and then 3, 5 and 6. All of them failed to converge after 
first iteration. I tried both G94 and G98 (beta version), the results are 
same. I was wondering if there are some tricks I can use to solve the 
problem.
Thanx a lot!

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Xiaofeng Duan, Ph. D.
WL/MLBP, Bldg. 654
2941 P St. Ste. 1
Wright-Patterson AFB, OH 45433
(937)255-9164
[email-masked]
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