How to specify occupation numbers for alpha and beta spin in SCF calculations

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Dear Molcas users and Developers, : I would like to run scf calculations for a specific state which has three singly occupied orbitals. Two of these orbitals are alpha orbitals the other one is beta orbital. I read the manual of Molcas which informs the following instructions: : + If UHF keyword was specified, occupation numbers must be specified in two lines: for alpha and beta spins. : + OCCNumbers: In the case of UHF calculation occupation numbers should be specified on two different entries: for alpha and beta spin. : In my case I have the input: : &SCF : uhf : Occupied : 11 4 6 0 : 10 3 6 1 : Occnumbers : 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1.0 : 1. 1. 1. 1.0 : 1. 1. 1. 1. 1. 1.0 : 0 : 1. 1. 1. 1. 1. 1. 1. 1. 1. 1.0 : 1. 1. 1.0 : 1. 1. 1. 1. 1. 1.0 : 1.0 : KSDFT=B3LYP : : I cannot perform the calculation in this case. Could you please help me to give a typical example for this case.