Print the reduced density matrix
P.J.Knowles at bham.ac.uk
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.
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.
> Chemistry Department
> Peking University, Beijing, China
> email: bingwuwang at vip.sina.com
Prof. Peter J. Knowles
Email P.J.Knowles at bham.ac.uk Phone +44-121-414-7472 Fax +44-121-414-7471
School of Chemistry, University of Birmingham, Birmingham, B15 2TT, UK
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