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  • 1
    Electronic Resource
    Electronic Resource
    Direct minimization of the energy functional in LCAO-MO calculations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 459-473 
    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: In this paper we obtain formulae useful in methods for the direct minimization of the energy functional in the LCAO-MO-MC-SCF approach. The formulae are appropriate for dealing with variations in both the linear and nonlinear parameters. We include formulae for the usual closed- and open-shell problems as special cases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070304
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