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Derivation of net atomic charges from molecular electrostatic potentials
Author(s) -
Woods Robert J.,
Khalil Maged,
Pell Wendy,
Moffat Steven H.,
Smith Vedene H.
Publication year - 1990
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/jcc.540110304
Subject(s) - dipole , atomic charge , invariant (physics) , orientation (vector space) , moment (physics) , net (polyhedron) , electrostatics , work (physics) , chemistry , molecular dynamics , physics , computational chemistry , atomic physics , molecule , classical mechanics , quantum mechanics , mathematics , geometry
The dependence of net atomic charges, as derived from least‐squares fitting to electrostatic potentials, on molecular orientation and potential site location is critically examined. A unique rotationally invariant algorithm, in which the charges may be constrained to reproduce the molecular dipole moment, is presented and the results for several basis sets compared to previous work. Significant improvements in dipole moments derived from the unconstrained charges are noted.