Can NWChem print Fock Matrix corresponding to an input Density Matrix


  • Guest -
9:13:41 AM PST - Wed, Nov 23rd 2011
Hi

I would like to know if NWChem can do the following. If I provide the Density Matrix and the atomic coordinates of a molecule, can NWChem print me back the Fock Matrix corresponding to the Density Matrix without performing any SCF cycle.

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


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