The local electron affinity for non-minimal basis sets.
A technique known as intensity filtering is introduced to select valence-like virtual orbitals for calculating the local electron affinity, EA(L). Intensity filtering allows EA(L) to be calculated using semiempirical molecular orbital techniques that include polarisation functions. Without intensity filtering, such techniques yield spurious EA(L) 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(L) available for these techniques.
Clark
Timothy
T
Centre for Molecular Design, University of Portsmouth, Mercantile House, Portsmouth, PO1 2EG, UK. Tim.Clark@port.ac.uk
D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D004583:Electrons; D004735:Energy Transfer; D007700:Kinetics; D008956:Models, Chemical; D008958:Models, Molecular; D013816:Thermodynamics