Fock and Overlap Matrices

DEC014 dcoss... at gmail.com
Mon Nov 21 20:49:48 CET 2011


So I did a quick search through the group and couldn't find what I was
looking for.  I need to extract the Fock (both Alpha and Beta) and
Overlap matrices from the CP2K simulation.  I'm just setting the
geometry, running a DFT calculation for energy and am looking to use
the Fock and Overlap Matrices in a personal Green's Function program
to calculate current/voltage graphs.  Is there a way to do it?

David



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