Margraf Johannes T, Dral Pavlo O
Chair for Theoretical Chemistry, Technische Universität München, Lichtenbergstr. 4, 85747, Garching, Germany.
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany.
J Mol Model. 2019 Apr 16;25(5):119. doi: 10.1007/s00894-019-4005-8.
We elucidate the approaches used to incorporate electron correlation in existing semiempirical molecular orbital theory (SEMO) methods and compare them with the techniques used in other quantum chemical methods. After analyzing expressions for electron correlation in ab initio wavefunction theory, density functional theory, and density functional-based tight-binding (TB) methods, we suggest a framework for developing hybrid TB-SEMO methods. We provide a numerical proof-of-concept for such a method based on the OM2 method.
我们阐明了在现有的半经验分子轨道理论(SEMO)方法中纳入电子相关的方法,并将它们与其他量子化学方法中使用的技术进行比较。在分析了从头算波函数理论、密度泛函理论和基于密度泛函的紧束缚(TB)方法中电子相关的表达式后,我们提出了一个开发混合TB-SEMO方法的框架。我们基于OM2方法为这种方法提供了一个数值概念验证。