Print the reduced density matrix

Peter Knowles P.J.Knowles at
Tue Jan 13 16:31:45 GMT 2004

The spin density matrix is available for RHF, UHF and CASSCF methods
(also Kohn-Sham), but not multireference CI, or general MCSCF.
The following should show you the charge, spin, alpha and beta density
matrices from the most recent calculation. 


Good luck!

At Tue, 13 Jan 2004 19:8:50 +0800, bingwuwang  wrote:
> Dear all,
> How can I print out the reduced density matrix with spin Alpha and Beta seperately in Molpro 2002.6?  I know using the keyword "Load" to get charge density matrix, but it don't divide two different spin.
> Thanks. 
> BingwuWang
> Chemistry Department
> Peking University, Beijing, China
> email: bingwuwang at

Prof. Peter J. Knowles              
Email P.J.Knowles at  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemistry, University of Birmingham, Birmingham, B15 2TT, UK

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