ISSN:
1432-2234
Schlagwort(e):
Key words: Basis set superposition error
;
Intermolecular interactions
;
Restricted open shell Hartree-Fock
;
Self-consistent field for molecular interactions
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract. The self-consistent field (SCF) for molecularinteractions algorithm, particularly devised to compute intermolecular interactions, is extended to the case in which one of the two interacting fragments is an open shell system. The method excludes the basis set superposition error in an a priori fashion. To preserve the simplicity of the standard SCF procedure, Guest and Saunders equations concerning the open shell fragment are modified at the cost of a negligible complication with respect to the usual algorithm.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/s002140050348
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