Subject: Re: CCL:Summary: Atomic RHF Wavefunctions

From: Victor Lua~na <[email-masked]>
Date: Wed, 09 Jun 1999 16:03:15 +0200 (METDST)

> From: John Kerkines <[email-masked]>
> Subject: CCL:Summary: Atomic RHF Wavefunctions
>
> Often, most RHF wavefunctions for atoms have to be written as linear
> combinations of a few Slater determinants for the RHF wavefunction to
> maintain the correct spatial and spin symmetry, especially in excited
> states of atoms. Since the coefficients of these Slater determinants are
> determined by the momentum coupling schemes (Clebsch-Gordan, etc.), I was
> wondering if there exists a computer program or a written compilation (in
> paper or electronic form) of these wavefunctions for let's say the
> low-lying electronic states of each atom (but not only for the ground
> ones).
> ---------------
> I got three replies. They gave me a lot of information, but the
> compilation I was looking for does not seem to exist(?), although I would
> bet that there exists somewhere. 

   The best original reference is, perhaps:

    * G. L. Malli and J. P. Olive, J. Chem. Phys. 43 (1965) 861.
    * G. L. Malli and J. P. Olive, Technical Report, LMSS (Laboratory
      of Molecular Structure and Spectroscopy), p. 257-294, 1962-63,
      University of Chicago.

The vector coupling coefficients there are adapted to Rothaan-Bagus'
P and Q SCF equations. You will find the coupling coefficients for all
(2S+1)L Russell-Saunders terms occurring in any s(i)p(j)d(k) of f(n)
configuration. Several versions of the Roothaan's lab. original SCF
codes can be found. QCPE, for instance, carries R. M. Pitzer's atmscf
(QCPE #587). On the other hand, if you are interested in calculations
using STO basis, don't miss the excellent basis developed by Koga et al.:

     * T. Koga, S. Watanabe, K. Kanyayama, R. Yasuda, and A. J. Thakkar,
       J. Chem. Phys. 103 (1995) 3000.

                  Regards,
                           Victor Lua~na
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