基准集
基础(线性代数)
高斯分布
叠加原理
密度泛函理论
哈特里-福克法
统计物理学
集合(抽象数据类型)
计算化学
试验装置
化学
计算
量子力学
物理
数学
算法
计算机科学
几何学
人工智能
程序设计语言
作者
Rebecca Sure,Stefan Grimme
摘要
A quantum chemical method based on a Hartree‐Fock calculation with a small Gaussian AO basis set is presented. Its main area of application is the computation of structures, vibrational frequencies, and noncovalent interaction energies in huge molecular systems. The method is suggested as a partial replacement of semiempirical approaches or density functional theory (DFT) in particular when self‐interaction errors are acute. In order to get accurate results three physically plausible atom pair‐wise correction terms are applied for London dispersion interactions (D3 scheme), basis set superposition error (gCP scheme), and short‐ranged basis set incompleteness effects. In total nine global empirical parameters are used. This so‐called Hartee‐Fock‐3c (HF‐3c) method is tested for geometries of small organic molecules, interaction energies and geometries of noncovalently bound complexes, for supramolecular systems, and protein structures. In the majority of realistic test cases good results approaching large basis set DFT quality are obtained at a tiny fraction of computational cost. © 2013 Wiley Periodicals, Inc.
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