Print the reduced density matrix

[Peter Knowles]

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. 

matrop;
  load,spind,den,,type=spin;print,spind
  load,charged,den,,type=charge;print,charged
  add,alphad,0.5,charged,0.5,spind;print,alphad
  add,betad,0.5,charged,-0.5,spind;print,betad

Good luck!
Peter

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 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
WWW http://www.tc.bham.ac.uk/