Bulletin of the Korean Chemical Society

  • 제33권3호
  • /
  • Pages.803-808
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  • 2012
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC

  • Park, Young-Choon (Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST)) ;
  • Lim, Ivan S. (Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST)) ;
  • Lee, Yoon-Sup (Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST))
  • 투고 : 2011.11.15
  • 심사 : 2011.12.13
  • 발행 : 2012.03.20
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초록

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.

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