[molpro-user] MRCI: internal configuration occupation numbers

[Mario Tacconi]

Dear Molpro Users,

After a MRCI calculation I obtained the usually summary information on 
the reference space functions coefficients:

  222+002020           0.9286091   0.1363567   0.0116919
  2220+02020          -0.1341977   0.8740907  -0.3301958 <==
  22+2002020          -0.0539795   0.3196361   0.8371772 <==
  22200+2020           0.1464298   0.0105491  -0.1858157
  22+0002220          -0.0434473  -0.0779131  -0.1303789
  22+0002022          -0.0434473  -0.0779131  -0.1303786
  22+-0+2020           0.0567902   0.0728823   0.0972095
  2202+02020           0.0348137  -0.0948141   0.0677938
  22+-+02020          -0.0288417   0.0213932  -0.0846611
  220++-2020           0.0358456  -0.0767695   0.0180023
  22++-02020           0.0174148  -0.0293993  -0.0767119
  22++0-2020          -0.0694518  -0.0102687   0.0499932
  220+022020          -0.0632257  -0.0031282   0.0291474
  22020+2020          -0.0585441  -0.0245820  -0.0484167
  220+002022          -0.0282604  -0.0321623  -0.0548912
  220+002220          -0.0282604  -0.0321623  -0.0548912
  22+0022020           0.0174883  -0.0101192  -0.0515250

just after that, the program printed:

  Energy contributions of internal configurations for state 2
  -----------------------------------------------------------

    NUMBER        NORM          ECORR1        OCCUPATION

      1       0.05267021     4.37776370       2212002020
     19       0.04274590    -4.79274317       2220102020

  Energy contributions of internal configurations for state 3
  -----------------------------------------------------------

    NUMBER        NORM          ECORR1        OCCUPATION

      1       0.03971007    -4.41979937       2212002020
     19       0.05660080     4.69934486       2220102020

I would like to move those internal configurations in the reference 
space but it seems they are already included in! Take a look at the 
reference space configurations that I marked with the symbol "<==":
is
2220+02020 (ref.) != 2220102020 (int.), and
22+2002020 (ref.) != 2212002020 (int.) ?
If this is the case, what is the exact meaning of the "occupation" for 
the "internal" configuration?

any help will be greatly appreciated,

best regards,

Mario Tacconi