[molpro-user] Excited State Optimization with RS2

H. -J. Werner werner at theochem.uni-stuttgart.de
Tue Jun 7 06:24:30 BST 2005

The rs2 gradient code is only available in the current development version (2002.9)
and will be available in the next release 2005.1. 
Joachim Werner

On Di, 07 Jun 2005, Dr Seth OLSEN wrote:

>Hi Molpro-Users,
>I have now heard in several places (including the recent changes section
>of the webpage), that Molpro can perform excited-state optimizations
>with RS2.  It is not clear from the user's manual  how to do this?  Is
>this capability only available in molpro2002.7 or can I do it with
>molpro2002.6.  Are the published gradients for contracted MRPT available?
>Thanks and hello to Hanneli Hudock for another piece of evidence. ;-)
>Hope all's well in Illinois.
>Dr Seth Olsen, PhD
>Postdoctoral Fellow, Computational Systems Biology Group
>Centre for Computational Molecular Science
>Chemistry Building,
>The University of Queensland
>Qld 4072, Brisbane, Australia
>tel (617) 33653732
>fax (617) 33654623
>email: s.olsen1 at uq.edu.au
>Web: www.ccms.uq.edu.au 

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

More information about the Molpro-user mailing list