Description of spin-orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory

摘要

A generalization of the approximated coupled-cluster singles and doubles method and the algebraic diagrammatic construction scheme up to second order to two-component spinors obtained from a relativistic Hartree-Fock calculation is reported. Computational results for zero-field splittings of atoms and monoatomic cations, triplet lifetimes of two organic molecules, and the spin-forbidden part of the UV/Vis absorption spectrum of tris(ethylenediamine) cobalt(III) are presented. (C) 2015 AIP Publishing LLC.