Usage of OneOcc in GUGA

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hi, : I have a question about the proper usage of OneOcc in GUGA. Do the orbitals designated as OneOcc count towards the number of active orbitals? Do I include them in the list of reference configurations? : For example, say I have 4 electrons in 4 valence orbitals. I want the first two orbitals to be singly occupied in all configurations. Do I specify this as: : Electrons : 4 : Active : 4 : OneOcc : 2 : Reference : 2 4 : 1102 : 1120 : Or do I say: : Electrons : 4 : Active : 2 : OneOcc : 2 : Reference : 2 2 : 02 : 20 : ??? : Thanks! : Patrick