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Size consistency corrections for configurational interaction calculations (1982)

Brändas, Erkki J. ; Combs, Leon L. ; Correia, Nestor S.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 21 (1982), S. 259-267

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: A size consistency error formula, correcting for the erratic dependence on the number of particles in a doubly substituted (or otherwise restricted) configurational interaction (CI) treatment, is derived. The formula is expressed in terms of the particle pair eneriges ∊k and the normalization integrals Δk of the corrections to the unperturbed normalized wave function. The theory as well as the results for the 1A1 ground state of H2O and the 2B1 state of H2O+ show close agreement with the coupled electron pair approach (CEPA).

Zusätzliches Material: 1 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560210124

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