HPAM: Hirshfeld partitioned atomic multipoles

Published: 14 Mar 2019 | Version 1 | DOI: 10.17632/5m3494zzw2.1

Description of this data

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

Experiment data files

This data is associated with the following publication:

HPAM: Hirshfeld partitioned atomic multipoles

Published in: Computer Physics Communications

Latest version

  • Version 1

    2019-03-14

    Published: 2019-03-14

    DOI: 10.17632/5m3494zzw2.1

    Cite this dataset

    Elking, Dennis M.; Perera, Lalith; Pedersen, Lee G. (2019), “HPAM: Hirshfeld partitioned atomic multipoles ”, Mendeley Data, v1 http://dx.doi.org/10.17632/5m3494zzw2.1

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Categories

Physical Chemistry, Molecular Physics, Computational Physics

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GPLv3 Learn more

The files associated with this dataset are licensed under a GNU Public License Version 3 licence.

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