| 8:45:36 PM PDT - Sun, Oct 14th 2012 |
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Quote:Niri Dec 27th 4:21 pmHi Chris,
Try the following:
dft
mulliken
...
end
task dft
this will print out Mulliken and Lowdin sections in the output. Let me know if it doesn't work.
Best,
-Niri
Thanks for the post. I did this along with / separately
dft
cdft 1 x charge 0.0 pop lowdin
....
end
task dft
but had no luck in getting the Lowdin charges with NWCHEM 6.1 @ hopper.nersc
Can some one please enlighten me with the proper keyword? Thanks in advance.
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