Atomic self-consistent-field program by the basis set expansion method: Columbus version
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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. 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)
创建时间：
2019-11-11
