[molpro-user] MR-MS-CASPT2 with level shift

hudock at spawn.scs.uiuc.edu hudock at spawn.scs.uiuc.edu
Wed Sep 20 18:30:05 BST 2006

Dear All, 

Can someone please explain to me whether the transition dipole moments 
displayed at the end of the MR-MS-CASPT2 calculation consider multi-state 
correction and also level shift?  These transition dipole moments agree with 
those I would expect based on the mixing coefficents listed under the Heff 
Half Sum symmetrized MS-CASPT2 energies (unshifted) but do not agree with 
the following MS-CASPT2 mixing coeffients, which I'm assuming are corrected 
for the level shift.  Can someone please tell me which output is 
correct--the transition dipole moments and the unshifted mixing 
coeffecients, or the shift-corrected mixing coefficients? 

Thanks so much,

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