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Calculation of localized molecular orbitals
Author(s) -
Leonard Joseph M.,
Luken William L.
Publication year - 1984
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.560250208
Subject(s) - extrapolation , atomic orbital , convergence (economics) , molecular orbital , methane , matrix (chemical analysis) , chemistry , computational chemistry , physics , quantum mechanics , molecule , mathematics , mathematical analysis , organic chemistry , chromatography , economics , economic growth , electron
Two techniques are presented for reducing the effort required to determine localized orbitals based on the energy or density criteria. The first, population weighted editing of the electronic repulsion integrals, reduces the effort required for each iteration of the localization procedure. The second, damping/extrapolation of the transformation matrix, reduces the number of iterations required to reach convergence. Numerical results are provided for methane and formaldehyde (for the editing method) and for carbon monoxide and boron fluoride (for the damping/extrapolation technique).