Summary: Atomic RHF Wavefunctions

From: John Kerkines <jkerk ( ( at ) ) arnold.chem.uoa.gr>
Subject: Summary: Atomic RHF Wavefunctions
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 <dheister ( ( at ) ) chemistry.ohio-state.edu>
 To: jkerk ( ( at ) ) arnold.chem.uoa.gr
 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)" <smithja ( ( at ) ) ucarb.com>
 To: 'John Kerkines' <jkerk ( ( at ) ) arnold.chem.uoa.gr>
 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 <neese ( ( at ) ) EIS05.stanford.edu>
 To: John Kerkines <jkerk ( ( at ) ) arnold.chem.uoa.gr>
 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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 * HELLAS (Greece)        Email: jkerk ( ( at ) ) arnold.chem.uoa.gr   *
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