[molpro-user] Methods for conical intersection optimisation

Tom Keal keal at mpi-muelheim.mpg.de
Mon Mar 17 10:23:45 GMT 2008

Dear Molpro users,

I would like to know which methods in Molpro can be used to optimise
conical intersections. The manual (43.2.19) gives an example for
SA-CPMCSCF, but can other methods (e.g. MRCI, CASPT2) be used to
generate the relevant gradients, in particular the non-adiabatic
coupling elements?

Also, does anyone know which algorithm is used to optimise conical
intersections in Molpro?

I know these questions have been asked on this list before, but I wasn't
able to find the answers in the archive.



Dr Thomas W. Keal
Max-Planck-Institut für Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Mülheim an der Ruhr

Tel: +49 (0)208 306 2162

More information about the Molpro-user mailing list