DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in molecules
Description
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract DAMQT 2.0 is a new version of the DAMQT package for the analysis of electron density in molecules and the fast computation of the density, density deformations, electrostatic potential and field, and Hellmann–Feynman forces. Algorithms for the partition of the electron density and the computation of related properties like density deformations, electrostatic potential and field and Hellmann–Feynman forces have been improved and their codes, fully rewritten. MPI versions of the most computatio... Title of program: DAMQT 2.0 Catalogue Id: AEDL_v2_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