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

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• 作者：Yoshinobu Akinaga ; Takahito Nakajima
• 刊名：Journal of Physical Chemistry A
• 出版年：2017
• 出版时间：February 2, 2017
• 年：2017
• 卷：121
• 期：4
• 页码：827-835
• 全文大小：382K
• ISSN：1520-5215

文摘

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.