[molpro-user] Wrong orbital energy order using MCSCF

[Little, Duncan]

Dear Molpro users,

I am trying to optimize MCSCF orbitals for an N2+ calculation for use elsewhere. However, the orbitals for the B1U symmetry are not in energy order which is leading to missing states in the latter parts of my calculation (this latter part is not in molpro). I have tried rotating the orbitals but they switch back when I re-optimize them after the rotation. Rotating and then not optimizing them is giving me incorrect results. Changing the CAS is an option but not ideal as it exponentially increases the size of the latter part of the calculation.  

Has anyone else experienced this problem or know a solution?

My input is as follows: 

ccpv-QZ basis

{MCSCF
CONFIG
 OCC,3,1,1,0,3,1,1,0;

!!!!DOUBLETS
wf,charge=1,symmetry=1,spin=1;state,3;weight,1;
wf,charge=1,symmetry=2,spin=1;state,3;weight,1;
wf,charge=1,symmetry=3,spin=1;state,3;weight,1;
wf,charge=1,symmetry=5,spin=1;state,3;weight,1;


}

Example of problem: 

  Orb  Occ           Energy

   1.5  2.00000   -16.123087     0.992537 -0.000157  0.017897 -0.007742  0.001701 -0.001596  0.000105  0.002226 -0.000476  0.000245
                                             0.000000 -0.000206  0.000000 -0.000611  0.000000 -0.000019  0.000000  0.000156  0.000000 -0.000071
                                             0.000000  0.000000

   2.5  1.75592    -1.115031     0.006900  0.344553  0.283574  0.640772  0.331032  0.080486  0.152870  0.157003  0.006566 -0.003090
                                            0.000000 -0.009470  0.000000 -0.003061  0.000000  0.000340  0.000000 -0.000912  0.000000 -0.000072
                                            0.000000  0.000000

   3.5  0.02252     0.671863    -0.045094 -0.328442 -0.368122 -0.876173 -0.337843  0.298956  0.680599  0.721205  0.106564  0.011983
                                            0.000000  0.012700  0.000000 -0.044164  0.000000 -0.002505  0.000000 -0.000834  0.000000 -0.000632
                                            0.000000  0.000000

   4.5 -0.00000     0.069813     0.022204 -0.058912  0.288811 -2.453087-12.086730 -0.053870 -0.114967  2.250168  5.826679  0.018843
                                            0.000000 -0.200370 -0.000000 -1.201562  0.000000  0.006444  0.000000  0.177451 -0.000000 -0.019938
                                            0.000000  0.000000

   5.5 -0.00000     0.512569     0.022862 -0.134958 -0.291055  0.514570 20.560504 -0.036081  0.092508 -3.713471 -7.282255 -0.034450
                                           -0.000000  0.316381  0.000000  1.359290 -0.000000 -0.012612 -0.000000 -0.209154  0.000000  0.018522
                                           -0.000000 -0.000000

Many thanks,

Duncan Little

Physics and Astronomy,
University College London