[molpro-user] print Configuration State Functions

[Peter Knowles]

The configurations that you show are the closed-shell ones, and so there is only one determinant. If you look further down the output, you should see some open-shell configurations as well, with singly-occupied orbitals denoted with / or \.  These are CSFs with standard Kotani/genealogical/branching-diagram spin functions, as described in http://dx.doi.org/10.1016/0009-2614(88)87412-8 , and with {/,\} indicating that the spin is {raised,lowered} relative to the parent.
Peter
On 24 Feb 2014, at 12:28, Kaveh Haghighi Mood <haghighi at pc.rwth-aachen.de> wrote:

> 
> Thank you for replay,
> 
> The output for CSFs looks like this :
> 
> 
> Reference CSFs
> ==============
> 
> CSF  Conf  Shell  Occupation    Coefficients
>   1    1     1     22220000      0.842071
>   2    2     1     22202000     -0.375730
>   3    3     1     22200200     -0.045752
>   4    4     1     22200020     -0.045752
>   5    5     1     22200002     -0.001588
>   6    6     1     22022000     -0.022941
>   7    7     1     22020200     -0.010094
> ...
> 
> Which looks likes we have only single determinant in each CSF rather than a linear combination.
> Is it possible to have the whole expansion?( determinants and coupling coefficients)
> 
> Thank you,
> 
> Kaveh Haghighi Mood
> 
> 
> 
> 
> 
> 
> 

--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 79182 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html