| 2:40:58 PM PST - Thu, Feb 16th 2012 |
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add charge to bq value
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You need to add the charge value to the bq line to make it a point charge, e.g.
bq x y z charge 1.
The modified input becomes
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 charge 1.
bq -1.3167 0.93965 0.22295 charge 1.
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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