Use of the overlap multipole expansion for approximating molecular electrostatic potentials

A. Goldblum*, D. Perahia, A. Pullman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

45 Scopus citations

Abstract

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.

Original languageAmerican English
Pages (from-to)121-129
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume15
Issue number1
DOIs
StatePublished - Jan 1979
Externally publishedYes

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