Assessment of minimal active space CASSCF-SO methods for calculation of atomic Slater–Condon and spin–orbit coupling parameters in d- and f-block ions

Abstract

CASSCF-SO calculations in OpenMolcas are used to determine Slater-Condon and SOC parameters for 3dn, 4dn, 5dn and 4fn ions. We quantify the error of minimal active space approaches and compare to other similar methods.