Partial charges outside of the atoms center

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Gets Around

2:30:29 AM PDT - Wed, Sep 19th 2012

For example, consider the molecule HF.
I can run the usual calculation:

start nw

geometry    
 F      0.0   0.0   0.0883587
 H      0.0   0.0  -0.8331587  
end 

basis spherical
 * library aug-cc-pvtz
end 

esp 
 recalculate 
 probe   0.07
 range   0.3
 factor  1
 spacing 0.02
end 

property 
 dipole 
 quadrupole 
end 

mp2 
 tight 
 freeze atomic 
end 

task MP2 gradient
set "esp:input vectors" nw.mp2nos
task esp

But I want to calculate a partial charge is not in the position coordinates of nucleus

H      0.0   0.0  -0.8331587

but for example in the point

X      0.0   0.0  -0.5

I can enter the new position for the calculation, but how to remove the old one?

Quote:Bert Sep 18th 2:15 pm

I'm sorry, but I am a little lost as to what you are trying to do, how you are trying to do it (whcih module in NWChem, input files would help).

Bert