[Wien] off-diagonal elements of the density matrix (lapwdm)

Karla D'Aloisio karla at dg3.chemie.uni-konstanz.de
Wed Mar 16 12:58:02 CET 2005

Dear Wien user,

I've got a question about the density matrix. Is there an (easy) way to 
get the off-diagonal elements of the density matrix in a certain plane 
(or along a certain dircetion)?  Can I get it out from LAPWDM? Can I 
define the grid? How is the output of LAPWDM organized? I couldn't  find 
it in the UG nor in the mailing list. Does  anyone have some experiences 
by  compareing those elements with Hartree-Fock-Calculations?

Thanks in advanced




Dr. Karla D'Aloisio
Universitaet Konstanz
Fakulaet fuer Chemie        Tel.:  +49 (0)7531 88-2019   
LS Weyrich                  email: karla at chemie.uni-konstanz.de
D-78457 Konstanz


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