Re: CCL:Calculated Electric Dipoles

I was just pointed by two CCLers to the fact, that apparently the values
 reported on the NIST homepage for the semi-empirical
 methods are in a.u. while all others are in Debye. But the page says that all
 values are in Debye and they even built
 differences of the experimental value (in Debye) and the semi-empirical values,
 which are in a.u.
 Thus the resume keeps the same: Although I do not believe that the standard
 semi-empirical models ae extremely good for dipole
 moments, they are much better than they look on that page.
 Andreas
 Jesus Orduna schrieb:
 >
 > As I see from the values you report, those obtained from the database are
 in
 > atomic units (Bohr electron) while the values you give as exact are in
 > Debye. The former should be multiplied by a factor of c.a. 2.54
 >
 > Regards
 >
 > ============================================
 > Jesus Orduna
 > Instituto de Ciencia de Materiales de Aragon
 > Unidad de Nuevos Materiales Orgánicos
 > Facultad de Ciencias
 > CSIC-Universidad de Zaragoza
 > E-50009 Zaragoza (Spain)
 > Phone/FAX: +34 976 761194
 > e-mail: jorduna at.at posta.unizar.es
 > =============================================
 --
 --------------------------------------------------------------------------------
 Dr. Andreas Klamt
 COSMOlogic GmbH&CoKG
 Burscheider Str. 515
 51381 Leverkusen, Germany
 Tel.: 49-2171-73168-1  Fax: ...-9
 e-mail: andreas.klamt at.at cosmologic.de
 web:    www.cosmologic.de
 --------------------------------------------------------------------------------
 COSMOlogic
         Your Competent Partner for
         Computational Chemistry and Fluid Thermodynamics
 --------------------------------------------------------------------------------