title: Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules.
abstract: Two-component relativistic equation-of-motion coupled-cluster methods are developed and implemented. Scalar-relativistic and spin-orbit effects are taken into account through a two-component scheme in both Hartree-Fock and correlation calculations. Excitation energies and spin-orbit splittings of atoms and diatomic molecules, and ionization potentials of OsO4are reported. The advantage of the present two-component scheme is illustrated particularly for heavy-element systems.
authors.affiliation: VINAS Co., Ltd. , Osaka 530-0003, Japan.
authors.forename: Yoshinobu
authors.identifier: http://orcid.org/0000-0002-3495-1758
authors.initials: Y
authors.lastname: Akinaga
authors.affiliation: RIKEN Advanced Institute for Computational Science , Kobe 650-0047, Japan.
authors.forename: Takahito
authors.initials: T
authors.lastname: Nakajima