Critic2 is a program for the analysis of quantum mechanical calculation results in molecules and periodic solids.
Alternatively, clone the git repository for the latest version of the code:
git clone https://github.com/aoterodelaroza/critic2.git
or visit the github page. This manual and the examples refer to the latest version only. If you find a bug in either the stable or development versions, chances are it is already fixed in the github repository.
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.
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.
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
prefixoption or setting the
CRITIC_HOMEenvironment variable, see Installation.
The basic references for critic2 are:
- A. Otero-de-la-Roza, E. R. Johnson and V. Luaña, Comput. Phys. Commun. 185, 1007-1018 (2014) http://dx.doi.org/10.1016/j.cpc.2013.10.026
- A. Otero-de-la-Roza, M. A. Blanco, A. Martín Pendás and V. Luaña, Comput. Phys. Commun. 180, 157–166 (2009) http://dx.doi.org/10.1016/j.cpc.2008.07.018
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.