Subject: Summary: Atomic RHF Wavefunctions

From: John Kerkines <[email-masked]>
Date: Wed, 9 Jun 1999 10:28:28 +0300 (EET DST)

About two weeks ago I posted the following question:

----------------
Dear CCL,

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'll summarize the replies for the list.
---------------

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. 

Thanks a lot to:
Dave Heisterberg
Jack Smith
Frank Neese
Norman Santora

---------------

From: David Heisterberg <[email-masked]>
To: [email-masked]
Subject: Re: CCL:Atomic RHF Wavefunctions

The Computer Physics Communications (CPC) program library has codes that
do this.  I think Elsevier owns the journal and library now.

Dave Heisterberg

--------------

From: "Smith JA (Jack)" <[email-masked]>
To: 'John Kerkines' <[email-masked]>
Subject: RE: Atomic RHF Wavefunctions

I don't know if this helps, but I have a set of old FORTRAN subroutines 
for
generating/indexing/retrieving Clebsch-Gordon coefficients (written as
part
of an atomic STO integral package).  They use a completely recursive
algorithm, so they work for any l-m quantum numbers.

- Jack

---------------

From: Frank Neese <[email-masked]>
To: John Kerkines <[email-masked]>
Subject: Re: CCL:Atomic RHF Wavefunctions

Hi John,
there is a slight problem in that there so many different vector coupling
schemes around that all lead to the same wavefunction but different values
for the coupling coefficients. If you are not afraid to convert back and
forth two references that pop into my mind are the GAMESS manual
(obtainable from the GAMESS homepage) and the book "A General SCF Theory"
written by R. Carbo and Riera. I think there also is a book "The self
consisten field" or so - again edited by Carbo around 1980 - which I seem
to remember had an article with a pretty large compilation of vector
coupling coefficients. Sorry for not being more precise at the moment.
Good
luck,
Frank

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* Ioannis S. Kerkines                                      *
* M.Sc. Student in Physical Chemistry                      *
* Department of Chemistry / University of Athens           *
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* Zografou, 157 10       FAX: ++30 1 723-3219 (attn:)      *
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