Subject: Gaussian 94 freq problem only parallel on Crays in RevC

From: [email-masked] (Mike Frisch)
Date: Sat, 27 Apr 1996 09:44:20 -0400 (EDT)

> uunet!zeus1.ims.ac.jp!hrusak writes:
> 
> Just today I learned, that  Gaussian94 versions C and below has some 
> error in the frequency part (at least for the CRAY PLATFORMS). I do not
> know any details but it seems to be serious, since the computer center
> in Berlin deleted the the program and is waiting for the revision D.
> The error seems to show up in the frequency calculations if some point
> groups were used (C3h etc.). I could not get any details about the 
> failures and thus I would like to ask the broad community, if some body
> is aware of discrepancies between the calculated (G94) frequencies and
> numbers obtained by other programs. It was claimed that the RS6000 results
> are corect and CRAY computers posses wrong (even imaginary) frequencies in 
> the output.
> 
> Jan Hrusak

Actually, there was a bug only on when running in parallel, only on
the Cray and only in Revision C (not earlier or later versions).  Cray
users of G94 should upgrade to RevD, or run frequencies using only one
processor.  The Berlin site was sent a RevD.2 tape on April 12.

 Mike Frisch