Download Critic2 code Quantum mechanical calculation

September 23, 2021| Chemist
Download Critic2 code Quantum

Critic2 code free download is a software for analysis of quantum mechanical calculation results in molecules and periodic solids. In addition, critic2 software can read, analyze, and manipulate multiple scalar fields to calculate three-dimensional functions that are valued anywhere in space, such as electron density, spin density, and ELF. This software is generally designed for periodic electron density analysis.

Key features of Critic2 Code:

  • 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.

Download Critic2 code

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Categories: Chemistry Software

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