Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111, Australia.
J Chem Theory Comput. 2017 Jun 13;13(6):2373-2377. doi: 10.1021/acs.jctc.7b00231. Epub 2017 May 15.
This work proposes, justifies, and reports tests of the chemically relevant left Fukui function of Li, C, and F on a range of density functional approximations. Analysis indicates that functionals can be good at densities and bad at Fukui functions, and vice versa, analogous with energies and ionization potentials. "TPSSh", "SOGGA11X", and "B2PLYP" are star performers on both, however. Many "Minnesota functionals" fare much better here than in a recent analysis of electron densities. In this context, new optimizing strategies are mentioned.
这项工作提出、证明并报告了对一系列密度泛函近似值中 Li、C 和 F 的化学相关左 Fukui 函数的测试。分析表明，函数可以在密度方面表现良好而在 Fukui 函数方面表现不佳，反之亦然，类似于能量和电离势。然而，“TPSSh”、“SOGGA11X”和“B2PLYP”在这两个方面都是表现出色的函数。许多“明尼苏达泛函”在这项研究中的表现要优于最近对电子密度的分析。在这种情况下，提到了新的优化策略。
