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Cumulative BK approximation as a method to select configurations for CI calculations of transition energies

✍ Scribed by Marco Antonio Chaer Nascimento

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 302 KB
Volume: 23
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560230324

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✦ Synopsis

Abstract

A cumulative B~k~ approximation is examined as a method to select configurations for CI calculations of transition energies where all the matrix elements are computed (full CI). The results obtained by this approach indicate that the transition energies are comparable to the ones obtained at the full CI level. Even for truncation errors of 1 mhartree, the transition energies differ from the full CI ones by less than 0.1 eV.

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