Subject: Re: Gaussian Flame-wars

From: "Phil Hultin" <[email-masked]>
Date: Tue, 11 Dec 2001 16:52:36 -0600

Max Valdez wrote:

>I think Gaussian is a great tool, but it has a LOT of little secrets and
>"bugs", and the support is not so good, I don't think the spend that much
money
>on customer support, given the price of the product.

I absolutely agree with this statement.  I think I represent a new kind of
scientist working with tools like Gaussian.  I am an experimentalist, not a
computer whiz, but now that I can get serious computer power for a
reasonable dollar, I want to use serious computational tools to answer
nagging questions about organic chemistry.

Gaussian can do WONDERFUL things, BUT its creators evidently expect that
users are just as computer-savvy and UNIX-proficient as they are.  I have
wasted hours debugging failed jobs, where apparently everything was exactly
as the "User's Reference" said it should be!  For instance, nowhere is it
stated that individual lines in the Route section must be 80 characters or
less - but there it is.  Now, if I had been a little bit older and
remembered that back in the stone age Fortran punch cards had only 80
columns, perhaps I would have twigged to this one sooner.  I could go on and
on...

So what's the point of all this?  Well, maybe people would be less prone to
jump on Gaussian (as they have over this makefile thing) if they didn't feel
that the philosophy of Gaussian Inc. was similar to that of the "high
priest" - only the initiates will have the secrets revealed and then only
after years of study.  A nice start would be to make the program work the
way the manual implies that it should (or to make the manual describe how
the program actually works).  Even better: bring the program into the 21st
century by providing a user interface that is actually user-friendly.  What
the priests and initiates regard as "a philosophy and aesthetic of
simplicity" looks quite otherwise to many of us on the outside!

Dr. Philip G. Hultin
Associate Department Head and
Associate Professor of Chemistry
University of Manitoba
Winnipeg, MB, Canada R3T 2N2
(vox) 204-474-9814
(fax) 204-474-7608
mailto:[email-masked]
http://www.umanitoba.ca/chemistry/