From NWChem
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| 2:54:46 AM PST - Wed, Feb 15th 2012 |
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Quote:Bert Feb 13th 5:34 pmThis should work. Please post the full input deck.
Bert
This one.
It sounds that for MP2 "bq" is a point in the space, but DFT requires an element.
start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0
geometry
O -0.989 0.6203 0.0827
H -0.3665 1.1207 -0.4459
H -1.6444 1.259 0.3632
bq -0.67775 0.8705 -0.1816
bq -1.3167 0.93965 0.22295
end
basis cartesian
* library 6-311++G(2d,2p)
end
dft
xc pbe0
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
end
task DFT property
task esp
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Edited On 2:57:11 AM PST - Wed, Feb 15th 2012 by P99
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