[molpro-user] MRCI output - double excitation information

[Jayashree]

I use the following command to print the coefficients corresponding to 2
electronic states throughout the program and also the reference CSFs and
'p-space' configurations in a series of calculations involving HF,CASSCF and
then CI.

gprint,orbitals,civector,ref,pairs,pspace

In the CI output the following information is displayed-

 Number of p-space configurations:   6

 P-SPACE CONFIGURATIONS
 ----------------------
 NR   CSF  CONF    OCCUPANCY
  3    1           1      120
  4    3           3      102
  1    5           5      210
  2    6           6      201
  5    7           7      111
  6    8           7      111

 Reference CSFs
 ==============

 CSF  Conf  Shell  Occupation    Coefficients
   1    1            1     /20      0.072646    0.007396
   2    2            1     /02     -0.002565   -0.011736
   3    3            1     2/0      0.997023   -0.021083
   4    4            1     0/2     -0.010882   -0.011108
   5    5            1     20/      0.020349    0.997903
   6    6            1     02/     -0.005384   -0.024313
   7    7            2     /\/     -0.000139    0.052379
   8    7            2     //\      0.010016   -0.009763

As we can see, there are 3 active orbitals. Question is, the occupation
corresponding to the configuration number (or index) under the Reference
CSFs is not consistent with that indicated under p-space configuration. I am
not able to understand what convention is being followed in numbering the
configurations and CSFs. For example, CSF #3 corresponds to occupancy 102
under p-space, but 2/0 under the set of reference csfs. I would appreciate
any  help in understanding the numbering system. This is also true, for
instance in the case of CSF # 5,6.

This information would help me to differentiate between a double excitaion
done out of a CSF, 102 and a CSF, 012.
Thanks,
Jayashree
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