Centre for Molecular Design, University of Portsmouth, Mercantile House, Portsmouth, PO1 2EG, UK.
J Mol Model. 2010 Jul;16(7):1231-8. doi: 10.1007/s00894-009-0607-x. Epub 2010 Jan 10.
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.
引入了一种称为强度过滤的技术，用于选择价态类似的虚拟轨道来计算局部电子亲合能 EA(L)。强度过滤允许使用包括极化函数在内的半经验分子轨道技术来计算 EA(L)。如果没有强度过滤，这些技术会产生由极化函数主导的虚假 EA(L)值。由于强度过滤也应该适用于具有大基组的从头算或密度泛函理论计算，因此它也使这些技术能够计算 EA(L)。
