[molpro-user] Questions on the molpro FCI capabilities

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Thu Jun 18 10:15:42 BST 2009

Dear Developers and Users of Molpro,

I am wondering if one can calculate several (an arbitrary number of)
states using FCI in molpro. I am asking because I have a fci job which
crashes (without any message) when I try to calculate more than 5
states, although it works if 5 or less states are requested.
Also I am interested in calculating non-adiabatic coupling for
fci-states. Can it be done with the molpro fci module?
Many thanks!

Best regards,

Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de

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