(fwd) Open shell Brueckner calculations

H. -J. Werner werner at theochem.uni-stuttgart.de
Tue Aug 27 07:51:04 BST 2002

NO, open-shell BCC is not implemented. We'll put in an error exit!
H.-J. Werner

----- Forwarded message from anthony.scott at anu.edu.au -----

From: anthony.scott at anu.edu.au
To: molpro-support at tcpc3.bham.ac.uk,
   MOLPRO list <molpro-user at stchem.bham.ac.uk>
Subject: Open shell Brueckner calculations
Date: Tue, 27 Aug 2002 15:52:29 +1000
Message-Id: <2C12C9DC-B981-11D6-BE23-003065C4B34A at anu.edu.au>
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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 anu.edu.au

----- End forwarded message -----

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de

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