Subject: Transition State calculations

From: Ken Legendre <[email-masked]>
Date: Fri, 27 Feb 1998 14:53:41 -0600

Dear CCLers

Hello. I am trying to calculate transition states, using the tight
option in Gaussian 94, at very high levels of theory, and having
problems. I have tried the TS command and get a wrong number of
eigenvlaues error. I have also tried the QST2 and QST3 and get results
but the calculation does not converge. I also used the maxcycle command
in order to give the QST2 and QST3 calculations more cycles to converge.
The program quits after 100 cycles, even when the number of cycles is
set to larger number of cycles. Im not sure why at this point it is
doing that. I have also tried the calcall command and also get the wrong
number of eigenvalues. I would appreciate any suggestions.

Thanks in advance
Kenneth Legendre
[email-masked]
Illinois State University 
Department of Chemistry
Normal, Il 61761