Multireference State-specific Coupled Cluster Approach with the CAS Reference: Inserting Be into H2

Abstract

An algorithm for generation of the spin-orbital diagrammatic representation, the corresponding algebraical formulas, and the computer code of the coupled cluster (CC) method with an arbitrary level of the electronic excitations developed earlier in our laboratory have been employed to generate the CAS(2,2)CCSD code. CAS(2,2)CCSD is the state-specific, multireference coupled cluster (SSMRCC) approach with single and double excitations based on the CASSCF(2,2) reference wave function. The CAS(2,2)CCSD was used to describe the model process of inserting the Be atom into the H2 molecule. We show that our method performs better than the “fully-blown” SSMRCC approach of Mukherjee and coworkers (J Chem Phys 110:6171, 1999).