CCL:G: Electronic potential g09 output



 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal
 [victor**fluor.quimica.uniovi.es]
 On Tue, Sep 08, 2015 at 06:33:02AM -0400, Sara Tortorella
 sara::chemiome.chm.unipg.it wrote:
 >
 > Sent to CCL by: "Sara  Tortorella" [sara{}chemiome.chm.unipg.it]
 > Hi everyone,
 > I'm new to this forum (...and also to computational chemistry!), so I'm
 wondering if you could help me in clarifying the electrostatic properties
 section of gaussian 09 output.
 > In particular, I'm performing B3LYP/6-31g* Pop=MK or Pop=CHelpG in order to
 obtain an estimation of atomic charges. Below you can see the output I get.
 > The question is: how is the electric potential reported below the charges
 (from  '1 Atom    -14.652466' to the end) exactly calculated? It is the same I
 could get with the cubegen potential utility (but in different units)? Is it the
 potential the MK or CHelpG charges are trying to fit?
 > Any references will be appreciated!
 Sara,
 Obtaing the electrostatic potential from the charges is an awful approach.
 The electrostatic potencial is
 $ \int \frac{D(r') dr'}{\abs{r-r}} $
 where D(r') is the total charge density (i.e. electronic plus nuclear).
 You can approach the potential by a multipolar dixtribution, but that
 includes terms from 0-poles (charges), 2-poles (dipoles), 4-poles,
 and all the collection of 2^L poles up to the desired accuracy.
 The cubegen utility provides you the Molecular electrostatic potential,
 and it is given in atomic units (electrons per cube bohr). That can be
 depicted with codes like vmd, and analyzed with tools like critic2.
 There are many others.
 The electron density and the EP are related through the Poisson equation,
 and solving it is another way for obtaing the EP.
 A book on the subject is
 book{QCB-MurraySen1996,
   editor = "Murray, J. S. and Sen, K.",
   title = "Molecular electrostatic potentials",
   serie = "Theoretical and computational chemistry",
   volume = 3,
   publisher = "Elsevier",
   pages = 661,
   isbn = "0444823530",
   }
 Peter Politzer and Jane S. Murray have been working on the molecular
 EP for *many* years.
 Best regards,
              Dr. Víctor Luaña
 --
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