Subject: Re: CCL:TS

From: noj malcolm <[email-masked]>
Date: Sat, 27 Nov 1999 16:30:54 +0100 (MET)

Validmir,
	I think I would add another necessary criteria to the
comments by Prof. Lewers- that to be at a TS the
gradients of the energy are zero w.r.t nuclear displacement.
 In other words you need to be at a stationary point, 
which has only one -ve frequency.

noj

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Dr. N.O.J. Malcolm			 e-mail:[email-masked]
Department of Chemistry
Texas A&M University
College Station
TX 77845
U.S.A
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