Subject: Convergence problem in the single-point calculations of Gaussian 98

From: [email-masked]
Date: Thu, 6 Mar 2003 19:29:11 +0800 (CST)

Dear CCLers,
  Could anyone here tell me how to achieve the single-point calculation if
the SCF convergence fails?The calculated sturctures were obtained from
optmizations with a lower basis set than that of the single-point
calculation.I have tried to do some calculations with the method of
lowering the convergence criteria and then restarting the SCF procedure
> from the checkpoint file,where the keywords I used
are "guess=read", "geom=allcheck" , and "scf=restart".Some of them have
been accomplished at last,but there are still others remaining not
converged if the criteria is lifted.Is there any other method that can
solve this problem?Thanks a lot!
  Best wishes!

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Bolin Lin
Department of Chemistry
University of Science & Technology of China
Hefei, Anhui 230026P. R. China
E-mail: [email-masked]
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