[no subject]

[wall@phys.chem.ethz.ch (Ernst U. Wallenborn)]

>Hello,
>
>I have a simple question. I'm trying to do a calculation on a diatomic and I
>want the origin to be on one of the atoms. If I'm doing a homonuclear
>diatomic and I enter symmetry group DNH 4 then the origin defaults to the
>middle, but I want to use the density as an input to something else where I
>need the origin on one of the atoms. How can I get GAMESS to do this?
>
>thanks
>
>fred Salsbury
>sals@dirac.cchem.berkeley.edu
>sals@midway.uchicago.edu
>


I assume you used some form of internal coordinates. If you switch to
cartesians the problem should be gone. Of course you then have to
give both atoms in the input. But since the point group you want to
use is d4h this should not matter at all.