The local electron affinity for non-minimal basis sets

Clark T (2010)

Publication Type: Journal article

Publication year: 2010

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Publisher: Springer Verlag (Germany)

Book Volume: 16

Pages Range: 1231--1238

Volume: 16

Issue: 7

Journal Issue: 7

DOI: 10.1007/s00894-009-0607-x

Abstract

A technique known as intensity filtering is introduced to select valence-like virtual orbitals for calculating the local electron affinity, EAL. Intensity filtering allows EAL to be calculated using semiempirical molecular orbital techniques that include polarisation functions. Without intensity filtering, such techniques yield spurious EAL values that are dominated by the polarisation functions. As intensity filtering should also be applicable for ab initio or density functional theory calculations with large basis sets, it also makes EAL available for these techniques.

Authors with CRIS profile

Timothy Clark Computer-Chemie-Centrum (CCC)

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM)

How to cite

APA:

Clark, T. (2010). The local electron affinity for non-minimal basis sets. Journal of Molecular Modeling, 16(7), 1231--1238. https://doi.org/10.1007/s00894-009-0607-x

MLA:

Clark, Timothy. "The local electron affinity for non-minimal basis sets." Journal of Molecular Modeling 16.7 (2010): 1231--1238.

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