How to get One- and Two-particle density matrices out of non-MCSCF calculations?
Just Got Here
2:31:49 AM PST - Tue, Nov 4th 2014
Dear NWChem community,

is there a way to print the One- and Two-particle density matrices to the output for DFT calculations, or any other than MCSCF calculations?

Thank you
Regards

Frank

Forum Vet
5:39:50 PM PST - Tue, Nov 4th 2014
Frank
We have not implemented yet the bit of code to compute second-order density-matrix.
Unfortunately, we don't have a specific keyword you can use to print the first-order density matrix.
The print option "intermediate XC matrix" will print the density matrix plus the XC matrix.

dft
  print "intermediate XC matrix"
end

task dft

Gets Around
8:49:14 AM PST - Sat, Jan 24th 2015
The two-particle density matrix for a one-electron theory is not interesting. One can compute it from the one-particle density matrix.


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