HPAM: Hirshfeld partitioned atomic multipoles

Published: 1 February 2012| Version 1 | DOI: 10.17632/5m3494zzw2.1
Contributors:
Dennis M. Elking,
Lalith Perera,
Lee G. Pedersen

Description

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

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Categories

Physical Chemistry, Molecular Physics, Computational Physics

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