Subject: Tansition states....summary

From: michael nolan <[email-masked]>
Date: Sat, 15 Mar 1997 16:59:42 +0000 (GMT)

Hi CCL...

Thanks to the replies for my (amended) query on transition states...

the answers are summarised below

michael

	The imp himself has spoken

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Michael Nolan (nearly BSc.)			Dublin City University (quantum chem.)
41 Woodview					Chemistry + german Year 4
Lucan
Co. Dublin
Ireland / Republic of Ireland / ROI / Eire

Email: [email-masked]

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Original question:

>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

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Answer 1:

From [email-masked] Mar 14 08:58:31 1997
Date: Wed, 5 Mar 1997 07:55:34 -0600 (CST)
From: Richard Walsh <[email-masked]>
To: [email-masked]
Subject: Re: CCL:G:Transition states...

Michael,

One set of Gaussian 94 keywords that would perform a DFT transition
search would be:

%mem=8000000
%chk=dft_tstate.chk
#p b3lyp/cc-pVDZ opt=(ef,ts,z-matrix) scf=direct

This assumes that you have a starting geometry which has a PES
with the right curvature and your input file is in z-matrix format.
The calculation is performed by recomputing the integrals; the
eigenvector following algorithm for the PES surface search is
used. Memory requested is 8M words. Checkpoint data goes to the
file dft_tstate.chk. the '#p' forces printing of link related
entry and exit information.

Richard Walsh
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answer 2: