Subject: Re: CCL:Browse Quantum Chemistry Database System

From: Anthony P Scott <[email-masked]>
Date: Fri, 30 Jun 1995 09:56:28 +1000

Dear CCL readers,

The CMU archive is a list of the results of the QM calculations performed
by various researchers over a considerable period of time.  We actually
have an account to it based on our purchase of the browse program.  This
has entitled us to 4hrs of free connnect time.

The browse program itself interfaces with gaussian through link9999 ( a new
version of this link is supplied). You simply don't put "test" in the job
line to allow the automatic archiving of the calculation.  One problem with
this method is that good as well as junk calculations tend to be archived
with equal facility and the database gets filled with useless information
or
even more devious, information that is misleading.

Removal of the junk info is possible, but our copy of browse does not allow this
and although we have asked gaussian about it no version of browse has been made
available to us that does allow the removal of useless info.  One can
of course be very careful with the use of the "test" directive, but in a
research group that has many people many mistakes are bound to happen, with no
possibility of recovery.

Browse will allow the interogation of the database to obtain geometrical info,
perform the l716 stuff to get vibrational frequencies etc etc. From this point of
of view it is useful.

In our research group however we have found that the automatic archiving of
the calculation results is not particually useful, mainly for the reasons I
have given above. Also we use other programs for which the results are at
least as important as those derived from gaussian runs. To this end we have
developed an archiving enviroment that is done initially on a personal level
and at suitable times the personal archive can be made available to the
research group as a whole. This enviroment allows the archiving of (at the
moment) gaussian and aces2 results. The results from molpro94 and turbomole
is under development.

I hope this is some use to the wider CCL community,

Anthony P. Scott
Research Officer
Computational Chemistry Group
Research School of Chemistry
Australian National University
Canberra, ACT, Australia