Lowdin population analysis
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Forum Vet
12:55:13 PM PDT - Mon, Oct 15th 2012
Himadride,
The input below is an example for how to calculate the Lowdin population analysis.
start n4
geometry
N -0.08327803 -0.57614137 -0.00048040
N 0.17646529 -1.65378010 0.00040716
N 0.44621621 1.56364198 0.00224466
N -0.53940347 0.66627949 -0.00217143
end
basis
* library 6-31g*
end
dft
odft
xc b3lyp
mult 3
cdft 1 2 charge 1.0
cdft 3 4 charge -1.0
mulliken
end
task dft