PDCharges

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Gets Around

2:54:46 AM PST - Wed, Feb 15th 2012

This 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