Subject: Re: CCL:Gaussian 98 makefile policy

From: Rick Venable <[email-masked]>
Date: Wed, 12 Dec 2001 09:45:14 -0500

> Michael Frish writes:
> >To pursue your analogy, we're not saying you can't use the car, we're saying
> >that we'll show you the blueprints to help you fix your car, but you can't
> >start building your own inferior copies and selling or giving them to people.

On Mon, 10 Dec 2001, Richard Walsh wrote:
> Your points about the issues of support are fair, but the above does not
> extend to the issue here. This is a NEW blue print--granted designed with 
> the help of yours--to "fix" (extend/improve) the performance of the same 
> model. 
> 
> You can't be suggesting that new blueprints are only improvements when
> in the position of the original authors, but become inferior as soon
> as they are given others?

This brings up another point-- most of Gaussian, Inc.'s work is also
"enhancements", to intellectual property (blueprints?) that is theirs
only by purchase (from original author John Pople; I wonder how he feels
about this).  And one never seems to hear from Gaussian, Inc. (on CCL,
anyway) about how to solve many of the problems that are posed on the
mailing list.  Based on the number of such questions, and a couple
recent posts, it would also seem that Gaussian, Inc. doesn't offer much
support to its paying customers in private, either.  A classic case of
"cash cow" syndrome.

It certainly makes programs like GAMESS and Jaguar look more attractive.

> What say you for this case--if no one asks for your support on someone
> elses blueprints? There would seem to be a benefit to Gaussian unless
> there are variables that must remain hidden from the user community.
> 
> We have just purchased another site license for the product and continue
> to like using it.

=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=
Rick Venable
FDA/CBER/OVRR Biophysics Lab
1401 Rockville Pike    HFM-419
Rockville, MD  20852-1448  U.S.A.
(301) 496-1905   [email-masked]
ALT email:  [email-masked]
=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=

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From: [email-masked] (Mike Frisch)
Date: Wed, 12 Dec 2001 16:23:08 -0500 (EST)

> Rick Venable writes:

This is an unfair characterization. Berny Schlegel, Krishnan
Raghavachari, and I have contributed substantially to the program for
over twenty years, and many others have contributed nearly as long. To
describe any version of Gaussian in the last two decades as
"enhancements" of the original author John Pople is grossly inaccurate
and does not give proper scientific credit to the long list of
authors.  John Pople always acknowledged the work of others.  In fact,
Gaussian 82 had important contributions from outside Pople's group,
the majority of improvements in Gaussian 86, 88, 90, and 92 were from
outside of his group, and it did not contribute at all to Gaussian 94
or 98.

A glance at the references for methods added to Gaussian in the last
twenty years will point to dozens of papers by the other people
involved describing new science done by the participants in the form
of new models and algorithms developed and implemented in the
software.  Some of this was done entirely by employees of Gaussian,
Inc., some was done by academic groups who we help to support, and
most was done via active scientific collaborations in which both the
intellectual content and the code include contributions from employees
and from academic collaborators.  Here are a few examples, in no
particular order with respect to date or importance:

    a.  TD-DFT (Scuseria group and Gaussian).
    b.  Solvation models (Numerous people at Gaussian, and in the
        Tomasi and Barone groups).
    c.  ONIOM (Morokuma's group with contributions from people at Gaussian).
    d.  Magnetic properties (all done at Gaussian).
    e.  Semi-direct analytic MP2 frequencies and direct CIS frequencies
        (all done at Gaussian).
    f.  Direct MCSCF energies, gradients, and frequencies (a collaboration
        between people at Gaussian and Robb's group).
    g.  Conical intersection location (Schlegel and Robb).
    h.  Linear scaling methods (Scuseria's group and Gaussian).
    i.  Second order IRC optimization (Schlegel group).
    j.  Redundant internal coordinate optimization (Schlegel group and 
        Gaussian).
    k.  CBS methods (Petersson group and Gaussian).
    l.  Direct stability and QCSCF (Gaussian).
 
This is just a partial list of new features and models, and does not
include substantial improvements to efficiency or reliability of the
algorithms, almost all of which were done entirely at Gaussian.
 
Leaving aside the numerous contributions made by Berny Schlegel,
Krishnan Raghavachari, Gary Trucks, myself, and many others to
versions through Gaussian 92, I think I can safely claim that few
users of Gaussian 98 old enough to have used Gaussian 92 would agree
with you that there is no difference in functionality between them.
In fact, I think most of our users appreciate the substantial (and
successful) efforts we've made to extend the program to address new
areas of chemistry which our customers had indicated were important to
them.

You may not like what we've done, and everyone is certainly welcome to
choose whatever software they find most useful to solve their
problems, but to assert that all of our contributions over the last
two decades are trivial enhancements to existing code ignores a great
deal of published literature.  Likewise, to assert that Gaussian,
Inc. has not added value to our software ignores both the new
predictive capabilities added in each version and the improvements in
the performance and reliability of the software.

Gaussian is operated by Ph.D. scientists who take our own research and
the development of our field very seriously.  To facilitate the
development of the field (and in contrast with normal business
practice), we publish our methods and algorithms, have no secret
parameters, make source code available, offer low cost site-wide
licenses to academics and provide academics with free technical
support.  While low license fees limit our resources both with respect
to new research and to technical support capacity, I think that
overall our record with respect to technical innovation is excellent
and that the timeliness and quality of our responses to user questions
is far better than most software companies provide even when charging
for support, let alone at no cost.

Mike Frisch
Gaussian, Inc.

(In the above, I have simplified the descriptions of research by
listing only the research group(s) involved in the example efforts, in
order to illustrate the types of contributions.  This is not meant to
downplay the very important work of all the individuals at Gaussian
and within the academic groups who have contributed to recent versions
of our software, including James Cheeseman, John Montgomery, Slava
Zakrzewski, Eric Stratmann, John Burant, Stephan Dapprich, Odon
Farkas, Maurizio Cossi, Roberto Cammi, Bennedetta Mennucci, Chris
Pomelli, Carlo Adamo, Simon Clifford, Joe Octerski, Philippe Ayala,
Nadia Rega, Pedro Salvador, Joe Dannenberg, David Malick, Angela
Rabuck, James Foresman, Istvan Kamaromi, Roberto Gomperts, Mohammad
Al-Laham, Todd Keith, Chun Yang Peng, and Richard Wong.)

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From: Rick Venable <[email-masked]>
Date: Wed, 12 Dec 2001 19:23:31 -0500

> outside of his group, and it did not contribute at all to Gaussian 94

Based on the length of the response, I guess I hit a nerve there.  

Nonetheless, I have heard privately from several individuals who suggest
that many of those "outside" enhancements were more or less absorbed by
Gaussian w/o paying the scientists who created them.  Further, those in
academia who continue to try to develop their own code enhancements to
Gaussian have to go to great lengths to prevent Gaussian, Inc. from
absorbing those enhancements as well.  It seems inconsistent to invoke
"intellectual property" arguments over a modified Makefile, given the
apparent co-opting of other people's intellectual property.

So why hasn't the Pople group continued to contribute code?

If Gaussian support is so great, why all the questions on CCL?