Subject: problems on DFT of CpCo(CO)2

From: "Doc.Dr.Tereza Varnali" <[email-masked]>
Date: Mon, 2 Feb 1998 11:31:33 +0300 (MEST)

Dear ccl ers,

I am trying to do DFT calculations on CpCo(CO)2 complex.
I run PM3(tm) calculations on Spartan but the DFT was unsuccessful...
My starting geometry is in accordance with gas phase electron diffraction
data (B.Beagley,C.Parrott,V.Ulbrecht, G.G.Young  J.Molecular Structure
52(1979)47-52). I also am using program pachage G94, making use of
B3LYP/LANL2DZ . It does not converge. I run a HF/LANL2DZ calculation which
ended normally (no convergence problems). Can anybody help me ?
How does one overcome this convergence problem?
Thank you to all those who show interest.
Tereza  

*******************************************************************************
Tereza Varnali
Bogazici University
F.E.F. Kimya 80815 Bebek
Istanbul, Turkey

Fax: 90-212-2872467
e-mail: [email-masked]
********************************************************************************