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

Published: 01-03-2014| Version 1 | DOI: 10.17632/htcdht7kcx.1
Contributors:
A. Otero-de-la-Roza,
Erin R. Johnson,
Víctor Luaña

Description

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

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