[molpro-user] Problem with CASPT2 energies for Excited states
justynazurek at yahoo.com
Tue Oct 30 12:23:58 GMT 2012
I'm trying to calculate CASPT2 energies of first three states of phenol (ground state of symmetry 1 and first excited state of symmetry one, and first excited state of symmetry 2).
Here is the CAS input I'm using:
And here is the error I get:
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in cipro
All the energies are NaNs. When I include Nocheck option it doesn't print all the energies I want, some of them are also NaNs.
How can I solve this problem?
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