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

Ganga Periyasamy Ganga.Periyasamy at ulg.ac.be
Wed Mar 4 11:52:13 GMT 2009


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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