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Manuscript Title: Critic2: a program for real-space analysis of quantum chemical interactions in solids
Authors: Alberto Otero-de-la-Roza, Erin Johnson, Víctor Luaña
Program title: CRITIC2
Catalogue identifier: AECB_v2_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)1007
Programming language: Fortran 77 and 90.
Computer: Workstations.
Operating system: Unix, GNU/Linux.
Has the code been vectorised or parallelized?: Shared-memory parallelization can be used for most tasks.
Keywords: Quantum Theory of Atoms in Molecules (QTAIM), Quantum Chemical Topology (QCT), Non-covalent interactions (NCI) index, Atomic charges, Electron density.
PACS: 31.15.ae., 31.15.A-.
Classification: 7.3.

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's 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.

Running time:
Variable, depending on the crystal and the source of the underlying scalar field.