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Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules.

作者信息

Akinaga Yoshinobu, Nakajima Takahito

机构信息

VINAS Co., Ltd. , Osaka 530-0003, Japan.

RIKEN Advanced Institute for Computational Science , Kobe 650-0047, Japan.

出版信息

J Phys Chem A. 2017 Feb 2;121(4):827-835. doi: 10.1021/acs.jpca.6b10921. Epub 2017 Jan 24.

DOI:10.1021/acs.jpca.6b10921
PMID:28118002
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 OsO are reported. The advantage of the present two-component scheme is illustrated particularly for heavy-element systems.

摘要

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引用本文的文献

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