Can NWChem print Fock Matrix corresponding to an input Density Matrix


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Forum Regular
9:38:15 AM PST - Wed, Nov 23rd 2011
Hi,

We have a "noscf" keyword that will do this. However, you need to add a couple of lines of code to print out the Fock matrix. See dft_scf.F and dft_fockbld.F in nwdft/scf_dft.

dft
...

noscf
end

Best,
-Niri

niri.govind@pnnl.gov