[molpro-user] molpor counts the wrong number of active orbitals and then terminates

Peterson, Kirk kipeters at wsu.edu
Mon Nov 11 17:45:02 GMT 2013

Dear Yang,

in both the standard rs2 and mrci programs the closed orbitals are counted as active, which is in contrast to the casscf program.  There are alternatives though.  For CASPT2, please use the rs2c program. There the closed orbitals are treated differently and will not suffer this problem.  This is well documented in the manual.



On Nov 11, 2013, at 8:22 AM, Yang Yang <yang13404 at hotmail.com<mailto:yang13404 at hotmail.com>> wrote:

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


OR simply


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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