Journal of Molecular Modeling

, Volume 16, Issue 7, pp 1231–1238 | Cite as

The local electron affinity for non-minimal basis sets

Original Paper

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.

Keywords

Semiempirical molecular orbital theory Local electron affinity Intensity filtering AM1* 

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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Centre for Molecular DesignUniversity of PortsmouthPortsmouthUK
  2. 2.Computer-Chemie-Centrum and Interdisciplinary Center for Molecular MaterialsFriedrich-Alexander-Universität Erlangen-NürnbergErlangenGermany

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