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Use of the overlap multipole expansion for approximating molecular electrostatic potentials
Author(s) -
Goldblum A.,
Perahia D.,
Pullman A.
Publication year - 1979
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.560150112
Subject(s) - multipole expansion , gaussian , limit (mathematics) , molecule , physics , basis (linear algebra) , statistical physics , chemistry , computational chemistry , quantum mechanics , mathematics , mathematical analysis , geometry
The molecular electrostatic potentials computed by the overlap‐multipole‐expansion procedure ( OMTP ) are compared to exact electrostatic potentials computed with the same Gaussian basis set, for different molecular species. It is shown that at distances of the molecule larger than 2.2 Å, the OMTP values compared to those of the exact ones are within an error of 0.5 kcal/mol. This error decreases with increasing distance. For distances below this limit the OMTP potentials may be used as a first indication of the trends of the molecule, provided the values to compare are not too close.