[molpro-user] Interpretation of MRCI output

[Dr Seth OLSEN]

Hi Molpro-users,

I have performed an MRCI calculation based upon a 2-state-averaged
CAS(2,2) wavefunction to attempt to determine relevant configurations
for inclusion in a non-CAS mcscf calculation.  The output prints out all
configurations with coefficients over 0.05.  How do I change this
threshold?  Would it be possible to print out all configurations with
coefficients greater than, say 0.001?  Also I asked for the 1st, 2nd &
third order density matricies in the MO basis.  There is some output of
the form:


 < 2 |10 910 9| 2 > =  -0.02166
 < 2 |10 91010| 2 > =   0.03206
 < 2 |101010 9| 2 > =   0.03206
 < 2 |10101010| 2 > =   0.00126

and so on.  Could someone on the list brief me on the interpretation of
this output.  Are |1> and |2> the reference states in the 2-state CAS? 
Do the numbers in between represent orbital indices of
annihilation/creation operators etc?Any help would be most appreciated.

Cheers,

Seth



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Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

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