About "Config" keyword (fwd)

[Peter Knowles]

The CSFs are defined as the action of the antisymmetrizer on the
product of a simple spatial orbital product and standard genealogical
(branching-diagram) spin functions (see the book by Pauncz, for
example). The '+' and '-' define the path on the branching diagram,
with the orbitals ordered as you have guessed (by symmetry
first). Thus, for example,
+-+-+- is the perfect-pairing 6-electron singlet spin function
+-+ is (aba-baa)/sqrt2
++- is (2aab-aba-baa)/sqrt6
Some further tutorial details can be found at
http://www.fz-juelich.de/wsqc/proceedings/knowles.pdf
Peter
At Fri, 7 Sep 2001 11:50:28 +0300 (EET DST),
John Kerkines wrote:
> 
> When using CSFs, the same line is:
> 
> ++ - +       0.2783026
> 
> This corresponds to one spin-adapted linear combination, isn't it? 
> Which one is it? And which one is, for instance: 
> "+- + +       0.0000000"?
> 
> Ioannis Kerkines

-- 
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/