kubic force field

[Christiaan De Meyer <cdemeyer[ AT ]ruca.ua.ac.be>]

 > X-Mailer: Elm [revision: 212.2]
 >
 > >
 > > Greetings,
 > >
 > >  As a doctoral researcher, I'm using the program
 > > SPECTRO version 3.0 to calculate spectroscopic
 > > constants. For this calculations I'm using car-
 > > tesian coordinates and force fields from the
 > > program Gaussian 94.  For different molecules
 > > of equal symmetry and with the same cartesian
 > > orientation, I marked a changement in the sxsign
 > > of the cubic force constants in reduced normal
 > > coordinates as calculated by SPECTRO. I'm wondering
 > > what is influencing the SIGN of the cub. fr. cst.
 > > and if there are conventions about it, where can
 > > I find those and how are they implemented by spectro.
 > > Please answer me by returning email.
 > >
 > > Thanks a lot,
 > >
 > > Christiaan De Meyer
 > > Dep. of Chemistry
 > > RUCA
 > > Groenenborgerlaan 171
 > > B-2020 Antwerp (Belgium)
 > > email: cdemeyer[ AT ]ruca.ua.ac.be
 > >
 > >
 >