HF-HL method: Combination of Hartree-Fock and Heitler-London approximations
نویسندگان
چکیده
منابع مشابه
Hartree-Fock limit magnetizabilities from London orbitals
Molecular magnetizabilities have been calculated at the Hartree-Fock level for a series of diamagnetic molecules: H20, NH3 , CH4 , PH3 , H2S, CO2 , CSO, CS2 , and C3H4 • Gauge invariance is imposed by the use of London atomic orbitals. The results are compared to those obtained with the IGLO (individual gauge for localized orbitals) method and are found to converge faster to the basis set limit...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2005
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.20782