Subject: Transition states...

From: "Mick the imp (not my account!)" <[email-masked]>
Date: Wed, 5 Mar 1997 08:53:18 +0000 (GMT)

hello CCL

It seems that my question on trnasition states and PES was too vague...

What I want to know is the following:
I am reading a paper from Merrill, Gronert and Kass J. Phys. Chem. A 
1997, 101, 208-218.
In this paper they use DFT to study the PES of a base induced elimination.
My question is what would be the input for such a calculation {on 
Gaussian92/DFT}? Is the input the same for an ab initio calculation?

michael

***************************************************************************
Michael Nolan				Dublin City University
41 Woodview				Chemistry + German Year 4
Lucan
Co. Dublin
Rep. of Ireland

Email: [email-masked]
***************************************************************************