Empirical correction for PM7 band gaps of transition-metal oxides

被引：0
作者：
Xiang Liu
Karl Sohlberg
机构：
[1] Drexel University,Department of Chemistry
来源：
Journal of Molecular Modeling | 2016年 / 22卷
关键词：
Semi-empirical method; PM7 method; Transition-metal oxides; Band gaps;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
A post-calculation correction is established for PM7 band gaps of transition-metal oxides. The correction is based on the charge on the metal cation of interest, as obtained from MOPAC PM7 calculations. Application of the correction reduces the average error in the PM7 band gap from ~3 eV to ~1 eV. The residual error after correction is shown to be uncorrelated to the Hartree–Fock method upon which PM7 is based.
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