화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.121, No.4, 827-835, 2017
Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules
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 OsO4 are reported. The advantage of the present two-component scheme is illustrated particularly for heavy-element systems.