[molpro-user] Excited State Optimization with RS2

[Przemyslaw Kolek]

With the current version it is possible to perform numerical geometry
optimization with RS2, RS3 and MRCI (at leest for small molecules).  It
requires 2 single-point calculations * number of degrees of freedom per
one optimization step.  For small molecules with RS2C method it is not so
time consuming.

Best regards 

Przemyslaw Kolek

 *********************************************************
    Przemyslaw KOLEK, PhD.
    Department Chemie
    Universitaet BASEL
    Klingelbergstrasse 80
    CH-4056 Basel
    Switzerland
    TEL:    + 41 61 267 38 06
    FAX:    + 41 61 267 38 55
    e-mail: P.Kolek at unibas.ch
 *********************************************************



On Tue, 7 Jun 2005, H. -J. Werner wrote:

> 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.
> >
> >Cheers,
> >
> >Seth 
> >
> >ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> >
> >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 
> >
> >ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> >
> >
> 
> -- 
> 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
>