Subject: Virial theorem...

From: <[email-masked]>
Date: Thu, 3 Oct 1996 11:43:05 -0400 (EDT)

Hi, dear CCL members:

	I've noticed that in some cases, the -V/T given in the output of
Gaussian94 is way off the correct value 2. I do know that in the usual ab
initio theory, virial theorem doesn't hold exactly (even though quite many
people are working along this line..), so a value close to 2 is good
enough. But in some of my calculations, I've got values around 4!! What
does this mean? Does this mean my calculation is not correct? I do notice
that in those cases, there are close lying states, I wonder how is this
related to my huge -V/T value.

	Any suggestions? Tons of thanks.

______________________________________________________________

Qiang Cui
Dept. of Chem. Emory Univ.         508 Webster Dr. Apt.#2
Atlanta, GA 30322.                 Decatur, GA 30033.
(404)-727-2381                     (404)-636-6149

http://tswww.cc.emory.edu/~qcui
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