Subject: Re: CCL:Problems with G92dft

From: [email-masked] (Henry Rzepa) (Henry Rzepa)
Date: Thu, 21 Apr 1994 10:18:45 +0100

>Dear netters,
>
>not too long ago I started to carry out DFT calculations using
>G92. Quite frequently my calculations run into the following
>problem:
>    Warning! Spurious integrated density
>
>I encountered this error in many different calculations using the
>BLYP or the SVWN functionals with the 3-21G(d) or the 6-31G(d) basis
>set. Both singlet and triplet calculations gave similar mistakes. Some=
>times it helped to use guess=always, but I think there should be better
>and faster possibilities...
>Can someone out there tell me what this means and even more important
>how can I prevent my calculations to run into this error.
>

Many have had this problem. Speaking to Doug Fox of Gaussian about
1 month ago, I am given to understand that a patch release will be
coming out soon that will address this problem.

Doug, over to you??

Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY;
[email-masked] via Eudora 2.02, Tel:+44  71 225 8339, Fax:+44 71 589 3869.
>From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804
http://www.ch.ic.ac.uk/rzepa.html