Journal
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
Volume 33, Issue 3, Pages 803-808Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.5012/bkcs.2012.33.3.803
Keywords
Two-component method; Relativistic effective core potentials; Spin-orbit interaction; Hydrogen Halide; Hydrogen bihalide
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Funding
- National Research Foundation [2010-0016243, 2011-0001213]
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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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