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New multicentre point charge models for molecular electrostatic potentials from semiempirical MO-calculations

Gedeck P, Schindler T, Alex A, Clark T (2000)

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Publication Status: Published

Publication Type: Journal article

Publication year: 2000

Journal

Publisher: Springer Verlag (Germany)

Book Volume: 6

Pages Range: 452-466

Journal Issue: 6

DOI: 10.1007/s0089400060452

Abstract

Two quasi-multipole electrostatic models for molecular charge distributions are presented. They assign arrays of point charges to nonhydrogen atoms on the basis of hybrid orbitals or localised molecular orbitals. When used with common semiempirical MO-techniques, they reproduce natural atomic orbital derived point charge (NAO-PC) and ab initio molecular potentials well. The localised orbital technique (LMO-PC) is intuitively more attractive than the hybrid orbital-point charge (HO-PC) method, although the former is more CPU-intensive.

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How to cite

APA:

Gedeck, P., Schindler, T., Alex, A., & Clark, T. (2000). New multicentre point charge models for molecular electrostatic potentials from semiempirical MO-calculations. Journal of Molecular Modeling, 6(6), 452-466. https://doi.org/10.1007/s0089400060452

MLA:

Gedeck, Peter, et al. "New multicentre point charge models for molecular electrostatic potentials from semiempirical MO-calculations." Journal of Molecular Modeling 6.6 (2000): 452-466.

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