Lowdin population analysis
Clicked A Few Times
12:35:05 PM PDT - Fri, Sep 13th 2013
Dear All,

Is there any way in NWChem 6.3 to get Lowdin population analysis from regular DFT? I know we can get it from CDFT calculations.

Any response would be highly appreciated.

Thank you,
Mahbub

Forum Vet
1:48:22 PM PDT - Fri, Sep 13th 2013
Mahbub, the keyword mulliken in the dft input section triggers the the Löwdin analysis, too


start lih

geometry
 li 0. 0. 0.
  h 0. 0. 1.
end

basis
 * library ahlrichs_vtz
end

dft
 mulliken
end

task dft

Clicked A Few Times
3:31:04 PM PDT - Fri, Sep 13th 2013
Hi Edo,

Thanks a lot. It works..

Mahbub


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