Multiple constained DFT

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Dear NWChem users and developers,
I would like to calculate with constrained DFT, but I don't know how to set multiple constraint.
NWChem manual says "Multiple constaints can be defined simultaniously by defining multiple cdft lines in the input" so I think I can do what I would like to do.
Is it wrong?


For example, when the geometry is set as follow,

geometry
He 0.000000 0.000000 0.000000
He 3.000000 0.000000 0.000000
He 13.000000 0.000000 0.000000
end

I would like to set charges as follow,

first He -> +1.0
second He -> -1.0
third He -> 0.0
.

So I calculated using a following input file.

title "He3"
start he3
permanent_dir /test
scratch_dir /test
echo

geometry
He 0.000000 0.000000 0.000000
He 3.000000 0.000000 0.000000
He 13.000000 0.000000 0.000000
end

basis
  • library 6-31g*
end

charge 0.0
dft
xc b3lyp
iterations 1000
mult 1
convergence nolevelshifting
mulliken
cdft 1 1 charge 1.0
cdft 2 2 charge -1.0
end

task dft energy


But the error code was returned as follow,

------------------------------------------------------------------------
CDFT: multipliers go over limit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
28: task dft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


Please tell me what I should do!


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