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Averaged electron densities for averaged conformations
Author(s) -
Mezey Paul G.
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199809)19:12<1337::aid-jcc2>3.0.co;2-j
Subject(s) - inverse , electron , transformation (genetics) , electron density , chemistry , physics , computational chemistry , atomic physics , statistical physics , mathematics , quantum mechanics , geometry , biochemistry , gene
The concepts of averaged electron densities and averaged nuclear arrangements are discussed with reference to small nuclear distortions and an electron density transformation based on the inverse Löwdin transform. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1337–1344, 1998