Subject: Summary B3LYP energy and G94 Charge

From: Ulf Ryde <[email-masked]>
Date: Tue, 5 Dec 1995 17:00:25 +0100

Dear netters,
here is the answer to my two questions about Gaussian-94 (and Mulliken).

1. The B3LYP energies in G94 and Mulliken differs since they use
   different forms of the VWN functional:

From: [email-masked] (Ross Nobes)
Subject: Re: CCL:G94: B3LYP energy and Charge
Date: Tue, 5 Dec 1995 11:32:14 +0000 (GMT)
 
The answer is that both are right!  The Gaussian definition of B3LYP
uses the VWN local correlation functional;  most other programs use
what Gaussian terms VWN5.

Cheers,
Ross

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Similar answers also from
  Douglas J. Fox
  [email-masked]
and
  Byron H Lengsfield, III
  [email-masked]

2. The Charge problem was a bug that is fixed in the current C.3 revision
   of Gaussian-94 (I used Rev. B.1).

Thank you to all who has answered the questions.
Ulf

---------------------------------------------------------------
Dr. Ulf Ryde                           [email-masked]
Assistant professor
Department of Theoretical Chemistry
University of Lund
Chemical centre, P. O. Box 124         Tel: +46-46-2224502
S-221 00, Lund, SWEDEN                 Fax: +46-46-2224543
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