# [molpro-user] Fwd: Help to print the configuration list

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Fri Mar 6 08:50:34 GMT 2009

```What you show is the output of a two-state calculation. Each row
corresponds to a single Slater determinant; only those determinants
which have a weight above a threshold are printed. Columns 2 and 3
show the CI coefficients for the two states respectively.
In column 1, you are looking at occupation numbers for each of the
spatial orbitals in turn. '2' means doubly occupied, '0' unoccupied,
'/' alpha spin, '\' beta occupied. Where there are spaces in the
string, you have the boundary between different orbital symmetries.
Peter
On 4 Mar 2009, at 11:52, Ganga Periyasamy wrote:

> Dear Molpro Users,
>
> Is it possible to list or print all the orbital configuration in the
> active space of  the CASSCF calculations?
>
> example in water-c2v, all the electrons are present in the active
> space.
>
> Molpro print the CI vector as shown below. if i understood correctly,
> the first column shows the configuration of excitation in symmetry ;
> the second and third columns show the weight of alpha and beta
> configurations of slater determinants.
> .
>
> 2220 2 20       0.9743972   0.1521857
> 22/\ 2 20      -0.1575902   0.9641479
> 2220 2 /\       0.0743520   0.1325096
> 22/\ 2 /\       0.0484912  -0.0875700
> 2220 2 02      -0.0841277  -0.0083628
> 22/\ 2 02       0.0155639  -0.0740779
> 22// 2 \\       0.0419882  -0.0660415
> 2200 2 22      -0.0364844   0.0527924
>
> But i dont know how to print the configuration like below? Inorder to
> understand what is 20,22 etc?
>
>                  1             SYMMETRY TYPE =1
> alpha                       1 2 3 4 5
> beta                        1 2 3 4 5
>
>                  2                    SYMMETRY TYPE  = 3
>                       1    2    3    4    6
>                       1    2    3    4    5
>                  3                    SYMMETRY TYPE  = 3
>                       1    2    3    4    5
>                       1    2    3    4    6
>                  4                    SYMMETRY TYPE  = 1
>                       1    2    3    5    6
>                       1    2    3    4    5
>                  5                    SYMMETRY TYPE  = 2
>                       1    2    3    4    7
>                       1    2    3    4    5
>                  6                    SYMMETRY TYPE  = 1
>                       1    2    3    4    6
>                       1    2    3    4    6
>                  7                    SYMMETRY TYPE  = 1
>                       1    2    3    4    5
>                       1    2    3    5    6
>
> ....
>
>
>
> Thank you
> Ganga
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk