[molpro-user] Excited State Optimization with RS2

Dr Seth OLSEN s.olsen1 at uq.edu.au
Tue Jun 7 05:12:48 BST 2005

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 


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