HPAM: Hirshfeld partitioned atomic multipoles

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Abstract
An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l_max on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio ...

Title of program: HPAM
Catalogue Id: AEKP_v1_0

Nature of problem
An ab initio molecular charge density ρ mol (r) is partitioned into Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge densities ρ a (r) on a grid. Atomic charges q a and multipoles Q lm a are calculated from the partitioned atomic charge densities ρ a (r) by numerical integration.

Versions of this program held in the CPC repository in Mendeley Data
AEKP_v1_0; HPAM; 10.1016/j.cpc.2011.10.003