[molpro-user] Interpretation of MRCI output

[Dr Seth OLSEN]

Dear Molpro-users,

I have found how to re-set the threshold.  The correct card is:

thresh,print=<threshold>

Any advice regarding the other points in my earlier inquiry will be
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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----- Original Message -----
From: Dr Seth OLSEN <s.olsen1 at uq.edu.au>
Date: Monday, May 30, 2005 11:12 am
Subject: [molpro-user] Interpretation of MRCI output
> 
> 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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> 
> 
> 
>