Subject: Re: CCL:Non convergence in SCF calculation (GAMESS program)

From: Wibke Sudholt <[email-masked]>
Date: Fri, 3 May 2002 12:18:24 -0700

Hi,

this worked in my case:

* If you use direct SCF, set FDIFF=.FALSE. in $SCF group.

* If you have many diffuse functions, enlarge QMTTOL in $CONTRL group.

You may also change the optimizer and play around with other options in
the $SCF group. I hope this helps!

Best regards,

Wibke Sudholt
University of California, San Diego

On Thu, 2 May 2002, Tapas Kar wrote:

> Hi:
> I got SCF convergence problem in Gamess. It looks energy is oscillating.
> Is there any option in gamess to manage the convergence problem?
> Tapas
> ***********************************************
> "We owe a lot to the Indians, who taught us how to count, without
> which no worthwhile scientific discovery could have been made."
>                                            - Albert Einstein -
> "The value of pi was first calculated by Budhayana, and he explained
> the concept of what is now known as the Pythagorean Theorem. British
> scholars have last year (1999) officially published that Budhayan’s
> works dates to the 6th Century, which is long before the European
> mathematicians."
> ----------------------------------------------------------------------------
> ----
> Tapas Kar, Ph. D
> Department of Chemistry & Biochemistry
> Utah State University
> Logan, UT 84322-0300
>
> Tel: 435-797-7230
> Fax: 435-797-3390
> Email: [email-masked]
>        [email-masked]