State-selective core-optimized spin-coupled theory

Abstract

ABSTRACT:The first core-optimized spin-coupled description of excited states is presented, based on the core-optimized spin-coupled theory of Gerratt and co-workers and the state-selective spin-coupled theory of Doggett et al. The approach realizes for excited states, for which Gerratt propounded for the ground state, a fully variational description with a single configuration of nonorthogonal orbitals and core orbitals. The model is applied to the 1 S e states of Be and to three low-lying states of Be