Treatment of excited states in the <scp>CASSCF</scp> method: Application to BO

Abstract

Abstract The CASSCF method has been applied to some excited states of the BO molecule. Only portions of the full potential curves could be obtained with the help of the usual two‐step procedure. It was possible to complete the curves and to consider other excited states by using an averaged field technique. In this approach the energies were computed with orbitals that were self‐consistently determined with first‐ and second‐order density matrices averaged over several states.