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  • 1
    Electronic Resource
    Electronic Resource
    The interaction of chemical bonds. III. Perturbed strictly localized geminals in LMO basis (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 563-574 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The formalism of strictly localized geminals (SLGs) is summarized. It is shown that the SLG wave function serves as an appropriate multiconfigurational reference state that can easily be improved by perturbational, CI- or coupled cluster-type procedures. The possibility of expanding the geminals in the basis set of localized Hartree-Fock molecular orbitals (LMOs) is discussed. Sample calculations on H4, CH4, H2O, and He…He systems are reported. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520225
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