Kohn-Sham 碎片能量分解分析

Tommaso Giovannini
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引用次数: 0

摘要

我们引入了 Kohn-Sham 碎片局部分子轨道(KS-FLMOs)的概念,即在构成一般分子体系的特定碎片中局部化的 Kohn-Sham 分子轨道(MOs)。具体来说,我们将各种片段的局部电子能量最小化,同时将它们之间的斥力最大化,从而实现 MO 的有效局部化。我们利用所开发的 KS-FLMOs 提出了一种新颖的能量分解分析方法,并将其命名为 Kohn-Sham 片段能量分解分析方法,该方法可以合理解释相互作用体系在空泡和溶液中发生的主要非共价相互作用,为非共价相互作用提供物理见解。该方法与最先进的能量分解分析技术和高水平计算进行了验证。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Kohn–Sham fragment energy decomposition analysis
We introduce the concept of Kohn–Sham fragment localized molecular orbitals (KS-FLMOs), which are Kohn–Sham molecular orbitals (MOs) localized in specific fragments constituting a generic molecular system. In detail, we minimize the local electronic energies of various fragments, while maximizing the repulsion between them, resulting in the effective localization of the MOs. We use the developed KS-FLMOs to propose a novel energy decomposition analysis, which we name Kohn–Sham fragment energy decomposition analysis, which allows for rationalizing the main non-covalent interactions occurring in interacting systems both in vacuo and in solution, providing physical insights into non-covalent interactions. The method is validated against state-of-the-art energy decomposition analysis techniques and with high-level calculations.
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