Subject: Elec. Excited States

From: Stephen Cooke <sacooke..at..chem.ubc.ca>
Date: Tue, 2 Dec 2003 17:30:11 -0800 (PST)

Dear CCLers,

I am interested in calculating the term energies along with the 
associated electronic state and potential energy curves for excited 
electronic states of heavy metal containing diatomic molecules such as WO, 
PtS, LuF etc.

I was wondering what people consider to be the "state of the art" 
package and method for this type of calculation?

For example a recent paper (2001) on WO by Ram et al. has used the MOLPRO 
package at the CMCRI level of theory with MO's first optimized in a 
state-averaged full-valence CASSCF calculation.

Is there a better way or is this as good as it gets?

Cheers,

Steve

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