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Data · dataset · 2012

Atomic self-consistent-field program by the basis set expansion method: Columbus version

Listed in Teesside University Research Data Repository

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Abstract

A revised version of this program has been completed. The principal feature added is a way to control orbital exponent optimization so that adjacent exponent values do not collapse together. In addition, use has been made of more Fortran 90 capabilities.

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The tables of open-shell energy coefficients have been corrected and expanded to a few more states. An updated version of the 2005 full paper is available online as Supplementary Material at doi:10.1016/j.cpc.2012.02.009. A revised version of...

Title of program: atmscf Catalogue Id: ADVR_v2_0 Nature of problem Energies and wave functions of atoms, at the Hartree-Fock level. Versions of this program held in the CPC repository in Mendeley Data ADVR_v1_0; atmscf; 10.1016/j.cpc.2005.04.003 ADVR_v2_0; atmscf; 10.1016/j.cpc.2012.02.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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Provenance · 1 source records, 12 field assertions
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Teesside University Research Data Repositoryoai:data.mendeley.com/xfpvbhy2wt.18 d agoJSON v1
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