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 interactions in crystals using the non-covalent interactions (NCI) index, (iv) generate relevant graphical representations including lines, planes, gradient paths, contour plots, atomic basins, … and (v) perform transformations between file formats describing scalar fields and crystal structures. Critic2 can interface with the output produced by a variety of electronic structure programs including WIEN2k, elk, PI, abinit, Quantum ESPRESSO, VASP, Gaussian, and, in general, any other code capable of writing the scalar field under study to a three-dimensional grid. Critic2 is parallelized, completely documented (including illustrative test cases) and publicly available under the GNU General Public License. Program summaryProgram title: CRITIC2Catalogue identifier: AECB_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECB_v2_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: yesNo. of lines in distributed program, including test data, etc.: 11686949No. of bytes in distributed program, including test data, etc.: 337020731Distribution format: tar.gzProgramming language: Fortran 77 and 90.Computer: Workstations.Operating system: Unix, GNU/Linux.Has the code been vectorized or parallelized?: Shared-memory parallelization can be used for most tasks.Classification: 7.3.Catalogue identifier of previous version: AECB_v1_0Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 157Nature of problem:Analysis of quantum-chemical interactions in periodic solids by means of atoms-in-molecules and related formalisms.Solution method:Critical point search using Newton’s algorithm, atomic basin integration using bisection, qtree and grid-based algorithms, diverse graphical representations and computation of the non-covalent interactions index on a three-dimensional grid.Additional comments:!!!!! The distribution file for this program is over 330 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. !!!!!Running time:Variable, depending on the crystal and the source of the underlying scalar field.
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