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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 3
BKCSDE 33(3)
March 20, 2012 

 
Title
Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC
Author
Young Choon Park, Ivan S. Lim, Yoon Sup Lee*
Keywords
Two-component method, Relativistic effective core potentials, Spin-orbit interaction, Hydrogen Halide, Hydrogen bihalide
Abstract
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.
Page
803 - 808
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