Difference between revisions of "Gasteiger-Marsili"

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The Partial Equalization of Orbital Electronegativities (PEOE) algorithm uses an iteractive algorithm to calculate partial charges.
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== References ==
 
  @Article{gm78,
 
  @Article{gm78,
 
   author = {J. Gasteiger and M. Marsili},
 
   author = {J. Gasteiger and M. Marsili},

Revision as of 16:12, 18 February 2006

The Partial Equalization of Orbital Electronegativities (PEOE) algorithm uses an iteractive algorithm to calculate partial charges.

References

@Article{gm78,
 author = {J. Gasteiger and M. Marsili},
 title = {{A} {N}ew {M}odel for {C}alculating {A}tomic {C}harges in {M}olecules},
 journal = {Tetrahedron Lett.},
 year = {1978},
 volume = {34},
 pages = {3181-3184},
}