Subject: Gaussian

From: "Robert W. Zoellner" <[email-masked]>
Date: Wed, 12 Dec 2001 20:25:28 -0800

Greetings All!

After reading all of the posts on Gaussian and the failings (or lack
thereof) of Gaussian Inc., I decided to do a search of Chemical Abstracts
... a very simple one.

I searched:

Gaussian		29922 citations
ADF			 1111 citations
MOPAC			  596 citations
Jaguar			  378 citations
Spartan		  215 citations
GAMESS			  117 citations
AMPAC			   73 citations
AIMPRO			   17 citations

I chose these as each of these is a computational chemistry (or physics)
program that I have used or am currently using (or hope to use).  Of
course, I was unsurprised that Gaussian got so many citations, but I was
surprised at the overwhelming majority toward Gaussian ... until I realized
that even when I used other programs, I either checked my results with
similar Gaussian calculations, or used Gaussian calculations to carry out
additional calculations using basis sets that were not available in the
programs that I was using.  While it might be argued that some of these
citations are doubtless duplicates wherein two or more of the programs are
cited, a search to check that indicated that less than 100 are duplicative.

So why do we use Gaussian?  It IS difficult to learn unless you have
old-style programming knowledge (mine was in, of all things, FORTRAN), and
sometimes the manuals and books are not a clear as one might like, and it
is not always easy to get help ... but it is quite obviously the "industry
standard" with which to compare anything else.  And, I might add, IMHO, a
pretty good program if you are not prone to expecting that everything must
work perfectly the first time (and as a former bench chemist, NOTHING ever
worked the first time I tried an experiment).

I don't know the history of how Gaussian started, or how it has related to
Professor Pople or others throughout its history and after Professor Pople
ceased to be an integral part of Gaussian, but I really have had nothing
but good results out of the program, overall ... not always
instantaneously, but ultimately.

But ... if you don't like the way Gaussian sells its product, or don't like
how the product works, or what Gaussian allows you to do with its product,
the free market should tell you to buy something in place of Gaussian.  If
the company sees a drop off in sales, perhaps it will change marketing
strategy.  If not, perhaps your criticisms are not universal enough ...
there are options to everything.

Just my thoughts ... probably more than two cents worth, but you can always
hit "delete"!

Bob Z.

Robert W. Zoellner, Ph.D.
Associate Professor
Department of Chemistry
Humboldt State University
One Harpst Street
Arcata, California  95521-8299

telephone:  (707)826-3244
fax:  (707)826-3279