Multiconfiguration electron density function for the ATSP2K-package

Published: 1 Feb 2010 | Version 1 | DOI: 10.17632/fbk3krws84.1

Description of this data

Abstract
A new atsp2K module is presented for evaluating the electron density function of any multiconfiguration Hartree–Fock or configuration interaction wave function in the non-relativistic or relativistic Breit–Pauli approximation. It is first stressed that the density function is not a priori spherically symmetric in the general open shell case. Ways of building it as a spherical symmetric function are discussed, from which the radial electron density function emerges. This function is written in...

Title of program: DENSITY
Catalogue Id: AEFR_v1_0

Nature of problem
This program determines the atomic electronic density in the MCHF (LS ) or Breit-Pauli (LS J) approximation. It also evaluates the natural orbitals by diagonalizing the density matrix.

Versions of this program held in the CPC repository in Mendeley Data
AEFR_v1_0; DENSITY; 10.1016/j.cpc.2009.10.014

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

Experiment data files

This data is associated with the following publication:

Multiconfiguration electron density function for the ATSP2K-package

Published in: Computer Physics Communications

Latest version

  • Version 1

    2010-02-01

    Published: 2010-02-01

    DOI: 10.17632/fbk3krws84.1

    Cite this dataset

    Borgoo, A.; Scharf, O.; Gaigalas, G.; Godefroid, M. (2010), “Multiconfiguration electron density function for the ATSP2K-package ”, Mendeley Data, v1 http://dx.doi.org/10.17632/fbk3krws84.1

Statistics

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Downloads: 1

Categories

Atomic Physics, Computational Physics, Computational Method

Licence

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