[molpro-user] CASPT3 geometry optimization without imaginary shift.

[Dawid das]

Dear Molpro Experts,

I was performing CASPT3 ground-state geometry optimization. It turns out
that
it proceeds successfully when I use imaginary shift equal 0.1, but after a
few
steps it fails when I do not use it. However there are no error messages
that could
tell me anything more why it does not work. Do you have any ideas?

Best wishes,
Dawid Grabarek
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