A. Otero-de-la-Roza ∗
Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343, USA
Erin R. Johnson
Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343, USA
V´Ä±ctor Lua˜na
Departamento de Qu´Ä±mica F´Ä±sica y Anal´Ä±tica, Facultad de Qu´Ä±mica, Universidad de Oviedo, 33006 Oviedo, Spain
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 [Comput. Phys. Commun. 180 (2009) 157], can: i) find critical points of the electron density and related scalar fields such as the electron localisation function (ELF), Laplacian,... ii) integrate atomic properties in the framework of Bader’s Atoms-in-Molecules theory (QTAIM), iii) visualize noncovalent 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.
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