[molpro-user] molpor counts the wrong number of active orbitals and then terminates
yang13404 at hotmail.com
Mon Nov 11 16:22:38 GMT 2013
Hi, Dear Molpro community,
I'm doing a calculation with CASSCF first and then CASPT2. It includes 10 active orbitals
and then the same thing for CASPT2, but no matter i tried
the program gives a message "TOO MANY ACTIVE ORBITALS: 34 THIS VERSION ALLOWS 32". i cannot see where are the 34 active orbitals from. At least the number of active orbitals should follow the CASSCF calculation if i simply type "rs2" without anything else. The previous CASSCF calculation clearly indicate "Number of active orbitals:10". Any ideas? Is this a bug?
Thanks a lot!
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