Subject: Locating a Transition State

From: Irida Kastrati <ikastr2<<at>>uic.edu>
Date: Thu, 10 Mar 2005 22:11:25 -0600

Hello everyone,
My name is Irida and I just got involved in some Ab Initio calculations. I am 
"new" in the field of computational chemistry as well, so I hope you won't 
mind some obvious questions I have.
I am trying to locate a Transition State for the interconversion between two 
species, that I believe goes through a biradical dissociative mechanism. In 
the fist trial I located what seemed a TS structure using UHF (Unrestricted, 
Hartree Fock) with STO-3G as the based set. After Frequency calculations, I 
found 1 imaginary frequency, thus I thought this might be it. However, once I 
extend these calculations into DFT methods, the calculations are failing or, 
> from the frequency calculations I find higher order saddle points. I haven't 
performed any IRC calculations yet.
I would appreciate very much your help and guidance in this matter.
Thank you in advance for your time.

Sincerely,
Irida Kastrati
Department of Medicinal Chemistry and Pharmacognosy 
University of Illinois at Chicago