Tips on excited state calculations using MolPro

Richard P. Muller rpm at
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

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

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