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<p class=MsoNormal><span lang=EN-US>Dear colleagues,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>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.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>At the end I’ve put an example of the
problem : the order inversion of root 4 and 5<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Best regards,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Christophe Gourlaouen <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US> ITER. STATE
ROOT SQ.NORM
CORR.ENERGY TOTAL ENERGY ENERGY
CHANGE DEN1
VAR(S) VAR(P) TIME<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> 1 1
1 1.00000000
0.00000000 -480.31562629
0.00000000 -0.47630094 0.41D-01
0.97D-01 2.33<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> 1 2
2 1.00000000
0.00000000 -480.31152946
0.00000000 -0.47902028 0.41D-01
0.99D-01 2.33<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
1 3
3 1.00000000
0.00000000 -480.27781250
0.00000000 -0.47519905 0.50D-01
0.95D-01 2.33<o:p></o:p></span></p>
<p class=MsoNormal><u><span lang=EN-US>
1 4 4
1.00000000 0.00000000
-479.88915439 0.00000000
-0.44413947 0.47D-01
0.14D+00 2.33<o:p></o:p></span></u></p>
<p class=MsoNormal><u><span lang=EN-US>
1 5
5 1.00000000
0.00000000 -479.88835257
0.00000000 -0.45841533 0.45D-01
0.14D+00 2.33<o:p></o:p></span></u></p>
<p class=MsoNormal><u><span lang=EN-US><o:p><span style='text-decoration:none'> </span></o:p></span></u></p>
<p class=MsoNormal><span lang=EN-US>
2 1
1 1.10880604
-0.42790450 -480.74353078
-0.42790450 -0.00872023 0.10D-02
0.13D-02 145.85<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
2 2
2 1.10986048
-0.43005541 -480.74158487
-0.43005541 -0.00864291 0.10D-02
0.14D-02 145.85<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
2 3
3 1.11509517
-0.42784849 -480.70566099
-0.42784849 -0.00984789 0.11D-02
0.17D-02 145.85<o:p></o:p></span></p>
<p class=MsoNormal><u><span lang=EN-US>
2 4
5 1.13587353
-0.39403942 -480.28319380
-0.39403942 -0.02082395 0.41D-02
0.85D-02 145.85<o:p></o:p></span></u></p>
<p class=MsoNormal><u><span lang=EN-US>
2 5
4 1.12962231
-0.40567368 -480.29402625
-0.40567368 -0.01769307 0.27D-02
0.59D-02 145.85<o:p></o:p></span></u></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
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