Subject: electronic correlation

From: "Dr. Gloria I. Cardenas-Jiron" <[email-masked]>
Date: Mon, 10 May 1999 14:02:17 -0400

Hi everybody,

I am running ab initio calculations (Gaussian98) on open shell transition
metals using ROHF since UHF gives a too much high spin contamination
(cuartet or quintuplet instead of doublet). I would like to calculate the
electronic correlation but when I work with MP perturbation theory
Gaussian98 use UHF then I obtain spin contamination, and if I work with
Density Functional the program also use UHF so a too much high spin
contamination is obtained. Are there some way to fix the spin in MP or
density functional calculations using for example the ROHF command? 

Thank you so much, 

Gloria 
Dr. Gloria I. Cardenas-Jiron 
----------------------------
Departamento de Quimica de los Materiales, 
Facultad de Quimica y Biologia, 
Universidad de Santiago de Chile, 
Casilla 40 Correo 33, Santiago, CHILE. 
Phone: (56-2) 681.2575 
Cell:  (56-2) 09-8740822 
Fax:   (56-2) 681.2108
e-mail: [email-masked]