Critic2: A program for real-space analysis of quantum chemical interactions in solids

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present critic2, a program for the analysis of quantum-mechanical atomic and molecular interactions in periodic solids. This code, a greatly improved version of the previous critic program (Otero-de-la Roza et al., 2009), can: (i) find critical points of the electron density and related scalar fields such as the electron localization function (ELF), Laplacian, … (ii) integrate atomic properties in the framework of Bader’s Atoms-in-Molecules theory (QTAIM), (iii) visualize non-covalent inte... Title of program: CRITIC2 Catalogue Id: AECB_v2_0 Nature of problem Analysis of quantum-chemical interactions in periodic solids by means of atoms-in-molecules and related formalisms. Versions of this program held in the CPC repository in Mendeley Data AECB_v1_0; CRITIC; 10.1016/j.cpc.2008.07.018 AECB_v2_0; CRITIC2; 10.1016/j.cpc.2013.10.026本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）。 ## 摘要 本文介绍critic2程序，一款用于分析周期性固体中量子力学原子与分子相互作用的计算程序。该程序是此前critic程序（Otero-de-la Roza等，2009年）的大幅改进版本，可实现以下功能： (i) 检索电子密度及相关标量场（如电子定域化函数（Electron Localization Function, ELF）、拉普拉斯量等）的临界点； (ii) 在巴德分子中原子理论（Quantum Theory of Atoms in Molecules, QTAIM）框架下积分原子属性； (iii) 可视化非共价相互作用（原文后续内容未完整收录）。 ## 程序名称：CRITIC2 ## 目录编号：AECB_v2_0 ## 问题属性 通过分子中原子理论及相关形式体系分析周期性固体中的量子化学相互作用。 ## Mendeley数据集中CPC程序库收录的本程序版本： AECB_v1_0；CRITIC；DOI:10.1016/j.cpc.2008.07.018 AECB_v2_0；CRITIC2；DOI:10.1016/j.cpc.2013.10.026