The local electron affinity for non-minimal basis sets

Timothy Clark (1, 2)

1 Centre for Molecular Design
2 Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials

A technique known as intensity filtering is introduced to select valence-like virtual orbitals for calculating the local electron affinity, EA. Intensity filtering allows EA to be calculated using semiempirical molecular orbital techniques that include polarisation functions. Without intensity filtering, such techniques yield spurious EA 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 EA available for these techniques.

Mots clés: Semiempirical molecular orbital theory; Local electron affinity; Intensity filtering; AM1

Timothy Clark. The local electron affinity for non-minimal basis sets. Journal of Molecular Modeling, 2010, 16 (7), pp.1231-1238. ⟨10.1007/s00894-009-0607-x⟩. ⟨hal-00568330⟩