DAMQT: A package for the analysis of electron density in molecules

Published: 1 September 2009| Version 1 | DOI: 10.17632/jtfgvgw3v7.1
Contributors:
Rafael Lopez,
Jaime Fernández Rico,
Guillermo Ramírez,
Ignacio Ema,
David Zorrilla

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract DAMQT is a package for the analysis of the electron density in molecules and the fast computation of the density, density deformations, electrostatic potential and field, and Hellmann–Feynman forces. The method is based on the partition of the electron density into atomic fragments by means of a least deformation criterion. Each atomic fragment of the density is expanded in regular spherical harmonics times radial factors, which are piecewise represented in terms of analytical functions. This... Title of program: DAMQT1.0 Catalogue Id: AEDL_v1_0 Nature of problem Analysis of the molecular electron density and density deformations, including fast evaluation of electrostatic potential, electric field and Hellmann-Feynman forces on nuclei. Versions of this program held in the CPC repository in Mendeley Data AEDL_v1_0; DAMQT1.0; 10.1016/j.cpc.2009.03.004 AEDL_v2_0; DAMQT 2.0; 10.1016/j.cpc.2015.02.027

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Categories

Physical Chemistry, Molecular Physics, Computational Physics

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