To begin, select the "Elements" tab, and choose an element from the periodic table. The ground-state configuration and term will appear in the configuration display below the periodic table.
/
adds/removes electrons to create excited states and ions.
2S+1
and L
modify the term.
ACC
specifies the acceleration factor.
selects strong orthogonality.
causes calculated wavefunctions to be used as inital estimates for next run.
selects whether noble gas cores are abbreviated for
Z > 10
.
resets configuration to the ground state.
executes the calculation. The arrow is red when the calculation has not yet been run with the displayed configuration.
Plots and tables show results for orbitals that are selected in the configuration display. Click and drag to zoom in the wavefunction plot.
After the calculation has been run, additional average values, Slater integrals, and the spin-orbit parameters can be obtained in the "other" tab.
Hartree-Fock Fortran code: Copyright (C) 1987 C. Froese Fischer (additional modifications by Gediminas Gaigalas and Simon Rochester)
Ptolemy Plot Java code: Copyright (C) 1997-2003 The Regents of the University of California
All other code: Copyright (C) 2005 Simon Rochester and John C. Morrison
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.