SUMMARY: atoms in a specific state

[Bart Rousseau <roussea %-% at %-% uia.ua.ac.be>]

Hi all,
 I was looking for a program that allows
 calculations on atoms in a specific state (eg the
 spectroscopic ground state).
 I found two programs for doing atomic calculations
  - atomscf
  - atomci
 I have a copy of the former, and have contacted
 the authors of the latter in order to obtain a copy.
 The atomscf program performs ROHF calculations using
 coupling coefficients. More information on atomic
 SCF calculations can be found in (references provided
 by B. Fink):
 G.L. Malli, J.P. Olive, J. Chem. Phys, 43 (1965) 861.
 G.L. Malli, J.P. Olive, Technical Report, LMSS (Laboratory
 of Molecular Structure and Spectroscopy), p. 257-294, 1962-63,
 University of Chicago.
 Other responses to my question:
  - J. Kerkines:
    perform MCSCF calculation using MOLPRO
  - P. Bultinck and M. Thomas:
    explained how to use the CUBE keyword in G94
  - S. Fau:
    use the scf(wfnsymm) keyword in G94 to constrain the symmetry of the
    wavefunction similar to the well known constraint on nuclear symmetry
    use of the density=current and iop(6/8=3) keywords to print
    the density matrix
  - M. Reinhold:
    suggested to use ADF1999? (http://www.scm.com/SCM/Doc/ADFUG/)
 Thanks to
   Patrick Bultinck, University of Ghent, Ghent, Belgium.
   Stefan Fau, Univeristy of Marburg, Marburg, Germany.
   Bill Fink, University of California, Davis, USA.
   John Kerkines, Athens, Greece.
   Meike Reinhold, University of York, York, UK.
   Masahiro Sekiya, Hokkaido University, Japan.
   Mehnert Thomas, Munich, Germany.
 Thanks again,
 Bart
 --
 Bart Rousseau, Ph.D. student
 University of Antwerp - Dep. of Chemistry
 Structural Chemistry  - Quantum Chemistry
 http://sch-www.uia.ac.be/struct/quantum/