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Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC
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  • Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC
  • Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC
저자명
Park. Young-Choon,Lim. Ivan S.,Lee. Yoon-Sup
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2012년|33권 3호|pp.803-808 (6 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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기타
이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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 $I_2$ 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.