[molpro-user] CASPT3 geometry optimization without imaginary shift.
addiw7 at googlemail.com
Fri Mar 4 21:13:26 CET 2016
Dear Molpro Experts,
I was performing CASPT3 ground-state geometry optimization. It turns out
it proceeds successfully when I use imaginary shift equal 0.1, but after a
steps it fails when I do not use it. However there are no error messages
tell me anything more why it does not work. Do you have any ideas?
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