CCL:G: how G03 builds promolecule density for Hirshfeld population analysi



 Sent to CCL by: "Ol  Ga" [eurisco1#%#pochta.ru]
 Dear Alvaro!
 It is necessary to type 6D 10F in route section.
 It is not necessary to do atomic calculations. There are my answers if I
 understand you.
 F. DE PROFT, ALSENOY, PEETERS, LANGENAEKER, GEERLINGS
  Atomic Charges, Dipole Moments, and Fukui Functions
 Using the Hirshfeld Partitioning of the Electron Density, J Comput Chem 23:
 11981209, 2002
   the density constructed from superimposing the isolated electron densities of
 the atoms present at their position in
 the molecule (the so-called promolecule density) p. 1199
 This approach is based on the idea to describe the molecule by dividing it into
 atoms and see how these atoms differ from the
 isolated atoms.  p. 1199
 Sincerely,
 Ol Ga
 ----- Original Message -----
 > From: Alvaro Vazquez vama*o*xanum.uam.mx
 To: Ga, Ol
 Sent: Friday, August 22, 2008 3:25 AM
 Subject: CCL:G: how G03 builds promolecule density for Hirshfeld population
 analysis?
 Dear CCL readers,
 I found the option IOP(6/79=1) to get Hirshfeld charges in Gaussian03.
 I cannot notice the atomic calculations, how the promolecule density is build?
 Is there a specific basis set to work with that?
 Thanks in advance
 Alvaro