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

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