DensToolKit: A comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields

Published: 1 January 2015| Version 1 | DOI: 10.17632/dhtc52drzz.1
Contributors:
Juan Manuel Solano-Altamirano,
Julio M. Hernández-Pérez

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract DensToolKit is a suite of cross-platform, optionally parallelized, programs for analyzing the molecular electron density ( ρ ) and several fields derived from it. Scalar and vector fields, such as the gradient of the electron density ( ∇ ρ ), electron localization function (ELF) and its gradient, localized orbital locator (LOL), region of slow electrons (RoSE), reduced density gradient, localized electrons detector (LED), information entropy, molecular electrostatic potential, kinetic energy ... Title of program: DensToolKit Catalogue Id: AEXI_v1_0 Nature of problem The study of the electron density of molecules, some reactivity indices, and the topology of the electron density can be used to analyze the chemical nature, stability and reactivity of those molecules. Furthermore, the study of the electron density and functionals of it may help us in gaining a better understanding of the chemical bond. Reactivity indices and the molecular topological properties may also aid in molecular design. Versions of this program held in the CPC repository in Mendeley Data AEXI_v1_0; DensToolKit; 10.1016/j.cpc.2015.07.005

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Categories

Physical Chemistry, Computer Hardware, Software, Surface Science, Condensed Matter Physics, Molecular Physics, Programming Languages, Computational Physics

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