Published in

Elsevier, Computer Physics Communications, 11-12(175), p. 738-744

DOI: 10.1016/j.cpc.2006.07.023

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Some corrections to GRASP92

Journal article published in 2006 by Charlotte Froese Fischer, Gediminas Gaigalas ORCID, Yuri Ralchenko
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The GRASP92 package is a suite of programs for atomic structure calculations based on Dirac–Hartree–Fock theory. In this paper we report corrections that concern three issues. Corrections to a logical error are reported that affect extended optimal level (EOL) calculations important for correlation studies. The removal of a limitation on diagonal energy parameters is recommended for correlation orbitals. Another correction removes an error in the evaluation of one-electron matrix elements for tensors of rank greater than zero. This error affects electric quadrupole (E2) transition probabilities, off-diagonal hyperfine parameters, and quadrupole moments.