Fock and Overlap Matrices
DEC014
dcoss... at gmail.com
Mon Nov 21 19:49:48 UTC 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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