Multiconfigurational Self-Consistent Field-Molecular Mechanics Response Methods

Abstract

The fundamental aspects of response theory for the multiconfigurational self-consistent field electronic structure method coupled to molecular mechanics force fields are outlined. An overwiew of the theoretical developments presented in the work by Poulsen et al. is given. Poulsen et al. have developed multiconfigurational self-consistent field molecular mechanics (MCSCF/MM) response methods to include third order molecular properties and these approaches are discussed.