Open shell Brueckner calculations

anthony.scott at anthony.scott at
Tue Aug 27 06:52:29 BST 2002

Fellow Molpro users,

Does Molpro (2002.3) do open shell BD(T) calculations.

We can get such calculations started but they fail when the density 
fails to converge after 100 iterations.

I do not think that increasing the iteration number will help.

Any thoughts?

Thanks in advance,

Dr. Anthony P. Scott,
Computational Quantum Chemistry Gp,	Office Ph.: 	61-2-6125-3573
Research School of Chemistry,		Dept. Ph.:  	61-2-6125-3637
Australian National University,			Fax: 			61-2-6125-0750
Canberra, ACT 0200,				

E-mail: 	Anthony.Scott at

More information about the Molpro-user mailing list