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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