Tips on excited state calculations using MolPro
Richard P. Muller
rpm at wag.caltech.edu
Sat Sep 15 00:13:32 BST 2001
I'm venturing into my first calculations of excited states using MolPro, and
I was wondering if anyone out there could share their experience on similar
systems.
I'm playing around with ethylene calculations to figure out how to run
MolPro calculations; ultimately I'm interested in calculations of
substituted benzenes.
I've run a CISD on ethylene, but I don't get excited state energies, only
the ground state energy. How do I tell MolPro that I want the excited state?
I've tried using
cisd; state,2 (which I found in the manual)
but then I get the error message that only one state is allowed for CISD.
I would be very grateful for any help molpro-user members can offer.
Rick Muller
rpm at wag.caltech.edu
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