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The FAKE method of molecular orbital calculation
Author(s) -
Harris Frank E.,
Trautwein A.,
Delhalle J.
Publication year - 2009
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.560180838
Subject(s) - molecular orbital , kinetic energy , charge (physics) , computational chemistry , physics , hückel method , energy (signal processing) , fragment molecular orbital , chemistry , molecular physics , statistical physics , atomic physics , quantum mechanics , molecule
The FAKE method of semiempirical molecular orbital calculation is described and illustrated for representative compounds of H, C, N, O, and F. The method is of extended Hückel type, but it includes neighbor charge effects and uses exactly calculated kinetic energy contributions.