The spin-orbit energy estimated from two-component spin-orbit calculations as correction terms for the Gaussian-2 (G2) theory

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Two-component relativistic effective core potential (RECP) approaches are employed to derive spin-orbit energies from the energy difference of spin-orbit two-component RECP and spin averaged RECP calculations. These spin-orbit energies include both the spin-orbit splitting of open-shell species and the higher order spin-orbit contributions for all species. The present spin-orbit energies, which can be estimated from the single reference configuration calculations at various levels of theory such as Hartree-Fock and coupled-cluster methods, are utilized as additional correction terms in the Gaussian-2 (G2) theory for Br and I containing species. The improvement in reaction energies due to the present scheme is similar to those reported for other types of spin-orbit calculations based on multireference configuration interaction calculations. The present scheme straightforwardly provides spin-orbit correction terms for the compounded methods such as the G2 theory. Even the spin-orbit corrections at the HF level are reliable enough to improve the performance of the G2 theory, reducing the error to the chemical accuracy (+/- 0.1 eV or 2 kcal mol(-1)) that is the target prescribed in G2 theory.
Publisher
TAYLOR FRANCIS LTD
Issue Date
2005
Language
English
Article Type
Article
Keywords

ATOMS GA-KR; RELATIVISTIC EFFECTIVE POTENTIALS; EFFECTIVE CORE POTENTIALS; MOLECULES; EXTENSION; OPERATORS; CA

Citation

MOLECULAR PHYSICS, v.103, no.6-8, pp.925 - 929

ISSN
0026-8976
DOI
10.1080/00268970412331333564
URI
http://hdl.handle.net/10203/89564
Appears in Collection
CH-Journal Papers(저널논문)
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