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Cumulative B K approximation as a method to select configurations for CI calculations of transition energies
Author(s) -
Nascimento Marco Antonio Chaer
Publication year - 1983
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.560230324
Subject(s) - truncation (statistics) , stochastic matrix , atomic physics , physics , statistical physics , mathematics , statistics , markov chain
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.