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/
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