[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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