GU: Re:

[ystenes@kjemi.unit.no (Martin Ystenes)]

Hello,

I have a simple answer to that problem. When you put the origin to be on
one of the atoms, the system to be calculated does no longer have DNH 4
symmetry, although the molecule still has. You need to put it to C1
symmetry.

Beate Ystenes
http://www.kjemi.unit.no/~bystenes


>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