Subject: optimalization failure

From: Goedele Roos <groos = vub.ac.be>
Date: Thu, 10 Mar 2005 09:43:40 +0100 (MET)

Hi,
I want to optimise a molecule to groundstate. My calculation converges, but when I calculate the frequencies, I have one negative eigenvalue, which means that my optimised structure is in fact a TS. What can I do in my optimalization procedure to obtain a true groundstate?

Thank you in advance for help,
Goedele

Drs. Goedele Roos
Dienst Algemene Chemie (ALGC)
Vrije Universiteit Brussel (VUB)
Pleinlaan 2
B-1050 Brussels
Tel: 0032-2-629 35 16
Fax: 0032-2-629 33 17