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Perturbative virtual SCF CI treatment for energy levels of coupled oscillator systems
Author(s) -
Hidalgo A.,
Zúñiga J.,
Bastida A.,
Requena A.
Publication year - 1989
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.560360107
Subject(s) - diagonal , commutation , basis set , diagonal matrix , basis (linear algebra) , matrix (chemical analysis) , set (abstract data type) , quantum , energy (signal processing) , computational chemistry , mathematics , physics , molecule , quantum mechanics , chemistry , computer science , geometry , chromatography , voltage , programming language
A perturbative SCF CI treatment to obtain energy levels of coupled oscillator systems is proposed. The method uses the virtual SCF basis set, and the SCF equations are solved by means of a perturbative treatment that provides the diagonal matrix elements involved in the CI calculation. The off‐diagonal matrix elements are calculated using a commutation relationship derived from exact quantum theorems. Numerical results for several systems are obtained and compared with those from others SCF, SCF CI , and variational treatments.