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Size consistency corrections for configurational interaction calculations
Author(s) -
Brändas Erkki J.,
Combs Leon L.,
Correia Nestor S.
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560210124
Subject(s) - normalization (sociology) , consistency (knowledge bases) , wave function , physics , ground state , function (biology) , statistical physics , molecular physics , quantum mechanics , computational chemistry , chemistry , mathematics , geometry , evolutionary biology , sociology , anthropology , biology
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 ϵ k and the normalization integrals Δ k of the corrections to the unperturbed normalized wave function. The theory as well as the results for the 1 A 1 ground state of H 2 O and the 2 B 1 state of H 2 O + show close agreement with the coupled electron pair approach ( CEPA ).