Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets |
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Authors: | AHC Horn Jr-H Lin T Clark |
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Institution: | 1. Computer-Chemie-Centrum, Friedrich-Alexander-Universit?t Erlangen-Nürnberg, N?gelsbachstra?e 25, 91052, Erlangen, Germany 2. Bioinformatik, Institut für Biochemie, Friedrich-Alexander-Universit?t Erlangen-Nürnberg, Fahrstra?e 17, 91054, Erlangen, Germany
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Abstract: | We report an implementation of an atomic multipole model (up to quadrupole) for calculating the electrostatic properties of
molecules based on electron densities derived from MNDO-like NDDO-based semiempirical MO calculations with minimal s,p,d valence basis sets. The results were validated by a comparison of the calculated values of the molecular electrostatic potential
with those obtained from fine grain numerical integrations (both with AM1*), B3LYP/6–31G(d) and MP2/6–31G(d). The DFT and
ab initio potentials can be reproduced remarkably well (mean unsigned error <2 kcal mol−1 e−1) using simple linear regression equations to correct the AM1* (multipole) results.
Dedicated to Prof. Karl Jug on the occasion of his 65th birthday |
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