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

Published: 01-08-2012| Version 1 | DOI: 10.17632/xfpvbhy2wt.1
Russell M. Pitzer


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. 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)