MBPT2

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Dear MOLCAS Users, : from the Manual (3.14 MBPT2): : "The MBPT2 program of the MOLCAS program system computes the second order correlation energy and the reference weight for closed-shell HF reference wave function..." : Does it mean that one should not use MBPT2 on UHF wave function? : I'm asking because MBPT2 works somehow after SCF/UHF, there is no error message, but I don't know if the results are valid or not... : Regards : Pawel Wielgus