Subject: Gaussian questions

From: "Dr. Richard L. Wood" <[email-masked]>
Date: Wed, 30 Oct 2002 23:10:13 -0600

Hi all

I've moved on from CHARMm and I'm just beginning with Gaussian and I am
having some difficulties.

I'm trying to find the transition state in a reaction, but it won't seem
to do what I want it to (It could be that I'm not using the
correct commands).

Here's part of my input file:

$RunGauss
%chk=test2.chk
#opt=(calcall,ts) freq=noraman rb3lyp/6-31g

  test2

 -1  1

I know that some of my commands are not correct.  I also want to use a
different basis set than a 6-31g.  What I have runs, but it gives me 21
imaginary frequencies and it stops, giving me the following message:

Error termination request processed by link 9999.
Error termination via Lnk1e in /usr/gaussian/g98/l9999.exe.

I also tried to increase the number of cycles N to 1000 by using
MaxCyc=1000, but the program tells me that  N=104.

I would appreciate any help anyone can offer.

--
Richard L. Wood, Ph. D.
Physical/Computational Chemist