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

Published: 15-08-2005| Version 1 | DOI: 10.17632/8r2z6x2ptt.1
Russell M. Pitzer


Abstract A revised and extended (Columbus) version of the Chicago atomic self-consistent-field (Hartree–Fock) program of 1963 is described. Its principal present use is in developing Gaussian basis sets for molecular calculations. Complete memory allocation (using Fortran 90) has been added as well as improved integral formulas and efficient and simple programming features. Energy-expression coefficients have been added sufficient to treat the ground states of all atoms to the extent that Russell–Saun... Title of program: atmscf Catalogue Id: ADVR_v1_0 Nature of problem Energies and wave functions, 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)