Subject: Re: CCL:DFT geometry oscillating non-convergence

From: "Alexei Khalizov" <[email-masked]>
Date: Fri, 1 Sep 2000 16:25:20 -0400

Hello Bruce,

You may try Opt(NRScale) or Opt(NRScale, Newton) keywords, 
which request that if the step size in the Newton-Raphson step 
exceeds the maximum, then it will be scaled back.  
Opt(NoNRScale, RFO) is default for non-TS geometry optimization.

Regards

-------------------------
Dr. Alexei Khalizov
Department of Chemistry
McGill University,
801 Sherbrooke St. W.,
Montreal, Quebec, CANADA,
H3A 2K6

Phone: (514) 398-6920
Fax: (514) 398-2382