property
mulliken
end
task dft property
May give you the output you are looking for. In addition, you can increase the print out by including:
property
mulliken
print "ao gross population"
end
task dft property
Bert
Quote:Maillard Nov 4th 3:11 pmHi,
I am doing DFT calculations and would like to compute the contribution of an atom (or group of atoms) to a specific molecular orbitals. Is there a buit-in functionality within NWChem to do that ?
Alternatively, is there a way to output the overlap matrix ? Since I can output the the final MO vectors, I could compute this contribution with the overlap matrix.
Thanks, |