An SCF and MCSCF description of the low-lying states of MgO

Abstract

SCF and MCSCF wave functions for the low-lying 3,1∑+ and 3,1Π states of MgO are presented and discussed. It is argued that a viable description of these states is possible if the 3∑+ and 3,1Π states are treated at the SCF level while the 1- and 2- 1∑+ states are treated with a limited MCSCF expansion. © 1980 American Institute of Physics.