New computational algorithms based on the Configuration Interaction method

Abstract

Several new methods for electronic structure calculation are presented, including a highly contracted Configuration Interaction (CI) expansion (referred to as Superdirect CI) and various forms of size-consistent extensions of the CI method that are motivated by the Coupled Cluster (CC) approach. In particular, a novel state-specific multireference (MR) CC ansatz is introduced (see also J. Meller, J.P. Malrieu and R. Caballo