OK, I think I see what you want. You want to have the ESP charges at the coordinates represented by the Bqs. This is not the way this should be done. Bq's are considered to be charges and there is a charge expected to go with it. Without a real charge there the code gets confused. However, there is an alternative: Replace bq with X.
geometry
O -0.989 0.6203 0.0827
H -0.3665 1.1207 -0.4459
H -1.6444 1.259 0.3632
X -0.67775 0.8705 -0.1816
X -1.3167 0.93965 0.22295
end
Bert
Quote:P99 Feb 15th 9:54 amQuote: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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