====== Atoms carry the effective electric charge ======
{{:h2o_charges.png?250}}

Obtained with //potential derived charges// procedure in the program [[http://www.nwchem-sw.org|NWChem 6.1]].

  * Basis set - aug-cc-pVDZ
  * DFT - PBE0
  * COSMO dielectrics - 78.4

input example:
<code>
charge 0

geometry    
 O      0.00000000000000   0.00000000000000   0.11546900000000  
 H     -0.81650002000000   0.00000000000000  -0.46187610000000  
 H      0.81650002000000   0.00000000000000  -0.46187610000000 
end 

basis spherical
 * library aug-cc-pvdz
end 

dft 
 cgmin 
 xc pbe0
end 

cosmo 
 dielec 78.4
end 

esp 
 recalculate 
 probe   0.07
 range   0.3
 factor  1
 spacing 0.02
end 

property 
 dipole 
end 

task DFT property
task esp
</code>