Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets

Horn A, Lin JH, Clark T (2005)

Publication Status: Published

Publication Type: Journal article

Publication year: 2005

Journal

Theoretical Chemistry Accounts Springer Verlag (Germany)

Publisher: Springer Verlag (Germany)

Book Volume: 114

Pages Range: 159-168

Journal Issue: 1-3

DOI: 10.1007/s00214-005-0657-9

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.

Authors with CRIS profile

Anselm Horn Lehrstuhl für Biochemie Jr-Hung Lin Computer-Chemie-Centrum Timothy Clark Computer-Chemie-Centrum

How to cite

APA:

Horn, A., Lin, J.-H., & Clark, T. (2005). Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets. Theoretical Chemistry Accounts, 114(1-3), 159-168. https://dx.doi.org/10.1007/s00214-005-0657-9

MLA:

Horn, Anselm, Jr-Hung Lin, and Timothy Clark. "Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets." Theoretical Chemistry Accounts 114.1-3 (2005): 159-168.

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