CCL:G: Fixing coordinate system in Gaussian
- From: Duy Le <ttduyle[#]gmail.com>
- Subject: CCL:G: Fixing coordinate system in Gaussian
- Date: Thu, 9 Apr 2009 16:53:38 -0400
Sent to CCL by: Duy Le [ttduyle**gmail.com]
It is better this way so that Gaussian can improve speed of
calculation due to some needed geometry operations. Writing a tiny
code to translate it (if necessary) will be the cheaper. :-)
On Thu, Apr 9, 2009 at 11:53 AM, Mike Clark mike.clark28#%#yahoo.co.uk
<owner-chemistry],[ccl.net> wrote:
>
> Sent to CCL by: "Mike Clark" [mike.clark28{}yahoo.co.uk]
> Hi all
>
> I am trying to do a single point calculation in Gaussian, the input is in
cartesian coordinates, but the definition for the coordinate system are
translated/rotated in the results file, is there anyway to force gaussian to use
the fix input coordinates, while its possible to convert the results to the
origin coordinates its just seems alot of unnecessary work, there must be an
easier way to do this.
>
> Best
>
> Mike Clark
>
>
>
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