How to get One- and Two-particle density matrices out of non-MCSCF calculations?


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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