The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.
Department of Chemistry and Biomedical Sciences, Linnaeus University, 39182 Kalmar, Sweden.
J Chem Phys. 2022 Jul 21;157(3):034104. doi: 10.1063/5.0091781.
In this work, a general tight-binding based energy decomposition analysis (EDA) scheme for intermolecular interactions is proposed. Different from the earlier version [Xu et al., J. Chem. Phys. 154, 194106 (2021)], the current tight-binding based density functional theory (DFTB)-EDA is capable of performing interaction analysis with all the self-consistent charge (SCC) type DFTB methods, including SCC-DFTB2/3 and GFN1/2-xTB, despite their different formulas and parameterization schemes. In DFTB-EDA, the total interaction energy is divided into frozen, polarization, and dispersion terms. The performance of DFTB-EDA with SCC-DFTB2/3 and GFN1/2-xTB for various interaction systems is discussed and assessed.
在这项工作中，提出了一种基于广义紧束缚的分子间相互作用的能量分解分析（EDA）方案。与早期版本[Xu 等人，J. Chem. Phys. 154, 194106 (2021)]不同，当前基于紧束缚的密度泛函理论（DFTB）-EDA 能够与所有自洽电荷（SCC）类型的 DFTB 方法（包括 SCC-DFTB2/3 和 GFN1/2-xTB）进行相互作用分析，尽管它们的公式和参数化方案不同。在 DFTB-EDA 中，总相互作用能分为冻结、极化和色散项。讨论并评估了 SCC-DFTB2/3 和 GFN1/2-xTB 用于各种相互作用系统的 DFTB-EDA 的性能。
