[molpro-user] Search for symmetry allowed conical intersections at the EOM-CCSD level

[Evgeniy Gromov]

Dear All,

I wonder if it's possible with molpro to calculate
symmetry allowed conical intersections between
excited states (of different symmetry) at the
EOM-CCSD level. Specifically, I wonder if one can
perform optimization of (Ei-Ej) (or (Ei-Ej)²),
where Ei,Ej - energies of ith and jth excited states.
Did anyone try to do something like that? Thanks!

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

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