OK, so the position of the origin shouldn't affect the result.
However, the hyperpolarizability is a tensor, and the values of its
components depend on the molecular orientation. Does the inclusion of
the dummy atom in the Z-matrix change the orientation of the molecule?
At 08:59 on 25 April, Senthil Kumar S wrote:
> yes,it"s neutral
>
> On Mon, 21 Apr 2003, Anthony Stone wrote:
>
> > Not all molecular properties are independent of origin. The
> > hyperpolarizability of an ion can depend on the origin position. Is
> > your molecule neutral?
> >
> >
> > At 17:45 on 19 April, Senthil Kumar S wrote:
> >
> > > Hello Group,
> > > I have some probelm using Gaussian - 98 for calculating
> > > hyperpolarizability values.
> > >
> > > It"s value depends on where you put the origin.Say if you write
> > > z - matrix with and without dummy atom,you will get different
> > > hyperpolarizability for the same molecule!?!? after all hyperpolarizabilty
> > > is molecular property it shouldnt depend on where you put the origin
> > > right.I need your feed back regarding this problem.
> > >
> > > Thanx
> > >
> > > best regards,
> > > Senthil Kumar.S.
> >
> >
--
Anthony Stone http://www-stone.ch.cam.ac.uk/
University Chemical Laboratory, Email: [log in to unmask]
Lensfield Road, Phone: +44 1223 336375
Cambridge CB2 1EW Fax: +44 1223 336362
|