Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC

Bulletin of the Korean chemical society

Ivan S. Lim¹  Young Choon Park¹   Yoon Sup Lee¹ 

关键词: Two-component method;    Relativistic effective core potentials;    Spin-orbit interaction;    Hydrogen Halide;    Hydrogen bihalide;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

We have implemented two-component spin-orbit relativistic effective core potential (SOREP) methods in an all-electron relativistic program DIRAC. This extends the capacity of the two-component SOREP method to many ground and excited state calculations in a single program. As the test cases, geometries and energies of the small halogen molecules were studied. Several two-component methods are compared by using spin-orbit and scalar relativistic effective core potentials. For the I2 molecule, excitation energies of low-lying excited states agree well with those from corresponding all-electron methods. Efficiencies in SOREP calculations enhanced by using symmetries are also discussed briefly.

【 授权许可】

Unknown