[molpro-user] CASPT2 frequencies
hudock at spawn.scs.uiuc.edu
hudock at spawn.scs.uiuc.edu
Mon Jun 6 16:31:32 BST 2005
Dear All,
Does anyone know if it is possible to calculate excited state CASPT2
frequencies in molpro 2002.9? Since it is possible to minimize on excited
states with RS2, it should be possible to calculate frequencies from the
force matrix. However, when I request frequencies with sym=no or with
sym=c1 or with no symmetry request (should all do the same thing), I get an
error that frequencies are only possible with no symmetry, which is what I
am requesting. Does anyone know why this is happening and if there is any
way around it?
Thanks so much,
Hanneli
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