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Hirshfeld charges (Read 3735 times)
Gerrit-Jan Linker
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Hirshfeld charges
09.06.09 at 12:27:31
 
Hirshfeld charges
 
The Hirshfeld analysis produces a charge value per fragment (e.g. an atom, a functional group or however a fragment may be defined)
 
A Hirshfeld charge is computed as the integral of the SCF charge density over space, in each point weighted by the relative fraction of the (initial) density of that fragment in the total initial (sum-of-fragments) density:
 
Qfrag(i) = ∫ ρSCF ρinitial frag(i)/(Σj ρinitial frag(j))  
 
Source:
ADF documentation
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« Last Edit: 09.06.09 at 12:29:50 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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