From chemistry-request@ccl.net Mon Dec 23 03:02:02 1991
Date:         Mon, 23 Dec 91 15:15:19 SST
From: Heng Kek <SCIP1015%NUSVM.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU>
Subject:      Request to run Gaussian job at remote site.
To: CHEMISTRY@ccl.net
Status: R

Dear People

We are encountering errors running a Gaussian 86 job and have been
told that they are due to bugs in that version.  These bugs apparently, have
been ironed out in G88 and later versions.  However we do not have
G88 at the moment and we need to run this particular job rather
urgently.  So we were wondering if there was anyone out there willing
to run the job for us using G88 or G90.  We will be happy to pay
you for the job.

Or if anyone knows of any institution which might do this for us,
please let us know, preferably as soon as possible.

As for the details of the job, it is an MP2/3-21G* with about 128
basis functions.  HF/6-31G* might also be considered.  Some 30
To give an idea of the time needed for this job, some 30 cpu hours
on the NEC SX1 (supercomputer) have been spent before the program
crashed.

Any suggestions and pointers to getting this job run will be most
appreciated.  Thank you.

Sincerely
Heng-Kek, Choo
Computer Centre
National University of Singapore

From chemistry-request@ccl.net Mon Dec 23 05:32:47 1991
Date:         Mon, 23 Dec 91 17:55:39 SST
From: Lam Yulin <SCIP1015%NUSVM.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU>
Subject:      VIBRATIONAL FREQUENCY
To: CHEMISTRY@ccl.net
Status: R

Dear Subscribers,
                I have some AMPAC calculated vibrational frequencies of a
polyatomic molecule. Unlike in Gaussian calculations, the AMPAC outputs to
vibrational frequency calculations do not appear to provide any information
of the normal coordinate displacements of the atoms. I would be very
grateful if someone could tell me how one would usually assign the AMPAC
calculated frequencies then.

Thank you.

Lam Yulin (scip1015@nusvm)
Department of Chemistry
National University of Singapore