• Critic2

    Critic2 is a program for the analysis of quantum mechanical calculation results in molecules and periodic solids.

    Download critic2 for Windows, macOS, or Linux

    The download page has ready-to-run packages of the latest release, including the graphical interface. The source code of each release is on the releases page. To get the development version, which has the latest features and bug fixes, clone the git repository and build it from source:

    git clone https://github.com/aoterodelaroza/critic2.git

    This manual and the examples refer to the development version. The old stable version (1.1stable), which compiles with almost any Fortran compiler, is no longer maintained.

    Features

    • Read and transform between file formats used in quantum chemistry and physics.

    • Read, analyze, and manipulate scalar fields such as the ELF or the electron density.

    • Perform topological analysis of real-space scalar fields, which includes the implementation of Bader’s atoms in molecules theory (QTAIM): critical point search, basin integration, basin plotting, etc.

    • Calculation of Bader’s delocalization indices in periodic solids, and other similar bonding indices.

    • Calculation and integration of new scalar fields using critic2’s powerful arithmetic expressions, useful in the development of quantum mechanical methods.

    • Critic2 implements other related techniques, such as non-covalent interaction plots (NCIplots) in molecules and solids or the calculation of scanning tunneling microscopy (STM) plots.

    • Crystallographic calculations: space group detection (via the spglib), unit cell transformation, powder diffraction and RDFs, structural comparison, molecule environment generation, and more.

    • Critic2 understands structures and scalar fields generated by many programs: WIEN2k, elk, PI, Quantum ESPRESSO, abinit, VASP, DFTB+, Gaussian, psi4, orca, siesta, cif, SHELX, and more.

    Files

    • README: some basic instructions for installing and using the program.
    • AUTHORS: the authors of the package.
    • LICENSE: a copy of the licence. Critic2 is distributed under the GNU/GPL license v3.
    • THANKS: acknowledgements to various people that contributed code or external libraries.
    • src/: source code. The critic2 binary is generated in here.
    • dat/: atomic density, cif database, and other data. These need to be accessible to critic2 at runtime (either by configuring with the prefix option or setting the CRITIC_HOME environment variable, see Installation.

    Citation

    The basic references for critic2 are:

    Please cite these if you find this program useful. See the outputs and the manual for references pertaining particular keywords.

    Critic2 is distributed under the GNU/GPL v3 license. The LICENSE file in the root of the distribution contains a copy of the license.

    Updated: