Subject: SUMMARY: How to perform SC Virial Scaling in G94?

From: "C.F. Matta" <[email-masked]>
Date: Thu, 22 Jun 2000 01:01:09 -0400 (EDT)

Hello All,

Last week I posted a question about virial scaling in GAUSSIAN. I'd like
to thank those who kindly answered:  Dr. Douglas J. Fox   and Dr. Frank
Jensen.

ORIGINAL QUESTION:
==================  
> Can you help me please if you know a way of ensuring strict satisfaction
> of the virial theorem in G94?
> In other words, is there a key-word for the self consistent virial scaling
> (SCVS) that will ensure that 
> 	THE VIRIAL(-V/T)=   2.0000000
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DR. DOUG FOX's REPLY:
=====================
From: Doug Fox <[email-masked]>
Reply-To: [email-masked]

Short answer is no, there is no option for applying such a constraint to
the SCF equations in either G94 or G98.
If you would be so kind, what type of study do you want to do which
needs such a constraint and do you have a reference to a formalism for
SCVS?

REPLY OF DR. FRANK JENSEN:
==========================
From: Frank Jensen <[email-masked]>

in Gaussian there is no automatic procedure for a uniform exponent
scaling. You can of course do it manually. Gamess-US has an automated
option for fullfilling the virial theorem,  for HF wave functions. It
could without too much trouble be generalized to MCSCF as well.
Reference = J.Comp.Chem. 12, 1089 (1991).

        Frank

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| Frank Jensen, Department of Chemistry          |
| SDU Odense University, DK-5230 Odense, Denmark |
| FAX +45 66 15 87 80 , Voice +45 65 50 25 07    |
| http://bogense.chem.ou.dk/~frj                 |
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Cherif

___________________________________________________________________________

  Cherif F. Matta                         tel. (905) 525-9140 ext. 22502
  Chemistry Department                    fax  (905) 522-2509
  McMaster University                               _______________________
  Hamilton, Ontario, CANADA L8S 4M1.                | "Choice not chance
....................................................|  determines one's
 Member of the Board of Governors of the University |  destiny". Anonymous
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