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  • 1
    Electronic Resource
    Electronic Resource
    A multireference energy decomposition scheme with respect to fragment valence states (1984)
    Springer
    Theoretical chemistry accounts 64 (1984), S. 259-263 
    Details
    ISSN: 1432-2234
    Keywords: Energy decomposition ; MC-SCF computation ; Valence state
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract In this paper we describe a multi-reference energy decomposition scheme defined with respect to specific “valence states” of the interacting fragments. The orbitals of these fragments are computed with a new iterative procedure involving MC-SCF computations with the fragments at infinite separation and CI computations at the internuclear distance of interest. This procedure is applied here for the analysis of the rotational barrier in methylamine.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00551011
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