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

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• 作者：A. Otero-de-la-Roza ; Erin R. Johnson ; V铆ctor Lua帽a
• 关键词：Quantum Theory of Atoms in Molecules (QTAIM) ; Quantum Chemical Topology (QCT) ; Non-covalent interactions (NCI) index ; Atomic charges ; Electron density
• 刊名：Computer Physics Communications
• 出版年：March, 2014
• 年：2014
• 卷：185
• 期：3
• 页码：1007-1018
• 全文大小：3774 K

文摘

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, 鈥β?ii) integrate atomic properties in the framework of Bader鈥檚 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, 鈥β燼nd (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 summary

Program title: CRITIC2

Catalogue identifier: AECB_v2_0

Program summary URL:

Program obtainable from: CPC Program Library, Queen鈥檚 University, Belfast, N. Ireland

Licensing provisions: yes

No. of lines in distributed program, including test data, etc.: 11686949

No. of bytes in distributed program, including test data, etc.: 337020731

Distribution format: tar.gz

Programming 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_0

Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 157

Nature 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鈥檚 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.