[molpro-user] routine printing CI vectors

[GOURLAOUEN Christophe]

Dear colleagues,

 

I'm performing mrci computations on metal aqua complexes. It occurs
frequently near crossing between states that the root order issued from
the CI calculation differs from that of the MCSCF calculation. This is a
problem for some applications, as we need the orbitals coming from the
MCSCF and the coefficient from the CI calculations which will so refers
to different states and the result will so be wrong. Does anyone know
which routine controls the storing of the CI data in MOLPRO temporary
files (files 6000 and 6100)? I need to modify the order in which the ci
root are stored.

 

At the end I've put an example of the problem : the order inversion of
root 4 and 5

 

Best regards,

 

Christophe Gourlaouen 

 

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY  ENERGY
CHANGE       DEN1      VAR(S)    VAR(P)      TIME

    1            1            1          1.00000000      0.00000000
-480.31562629     0.00000000      -0.47630094  0.41D-01  0.97D-01
2.33

    1            2            2          1.00000000      0.00000000
-480.31152946     0.00000000      -0.47902028  0.41D-01  0.99D-01
2.33

    1            3            3          1.00000000      0.00000000
-480.27781250     0.00000000      -0.47519905  0.50D-01  0.95D-01
2.33

    1            4            4          1.00000000      0.00000000
-479.88915439     0.00000000      -0.44413947  0.47D-01  0.14D+00
2.33

    1            5            5          1.00000000      0.00000000
-479.88835257     0.00000000      -0.45841533  0.45D-01  0.14D+00
2.33

 

    2            1            1          1.10880604     -0.42790450
-480.74353078    -0.42790450      -0.00872023  0.10D-02  0.13D-02
145.85

    2            2            2          1.10986048     -0.43005541
-480.74158487    -0.43005541      -0.00864291  0.10D-02  0.14D-02
145.85

    2            3            3          1.11509517     -0.42784849
-480.70566099    -0.42784849      -0.00984789  0.11D-02  0.17D-02
145.85

    2            4            5          1.13587353     -0.39403942
-480.28319380    -0.39403942      -0.02082395  0.41D-02  0.85D-02
145.85

    2            5            4          1.12962231     -0.40567368
-480.29402625    -0.40567368      -0.01769307  0.27D-02  0.59D-02
145.85

 

 

 

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100617/5800313f/attachment.html>