Waht does the "cdft 1 2 charge 1.0" mean?
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Forum Vet
10:22:48 AM PST - Mon, Nov 26th 2012
See
http://nwchemgit.github.io/index.php/Release61:Density_Functional_Theory_for_Molecules#CDFT_...
Bert
Quote:Cwlzju
Nov 22nd 6:26 am
In the documentation of NWchem 5.1.1 p128, there is a constrained DFT example as:
geometry
symmetry
C ..
O ..
C ..
O ..
basis
..
end
dft
...
cdft 1 2 charge 1.0
end
task dft
What does the colored line mean?