Subject: User-Friendly vs. Computer-Machismo

From: "Phil Hultin" <[email-masked]>
Date: Wed, 12 Dec 2001 14:00:36 -0600

My comments about a user-friendly interface for Gaussian drew some
predictable results.

Why is it that some computer people think that if you dislike wondering
whether you should leave a blank line or not, or trying to understand why
the syntax in the manual does not work, you therefore must favor a "black
box" or think that you should just be able to poke any old junk in and get
research-quality results?  This is the clearest illustration that I could
have asked for of the "computer-machismo" attitude I was mentioning in my
initial post.

As a synthetic chemist, I do not ask my students to use dual-pan balances -
they get modern digital balances.  I do not ask them to measure liquids in
glass pipettes - they get gas-tight syringes.  We do not boil solvents away
on steam-baths, we use rotary evaporators.  In other words, I do not insist
that modern synthetic chemistry be accomplished with outmoded tools, just
because those are the tools I may have learned on.  I certainly never give
them experimental procedures that I know to be erroneous and wait for them
to fail before telling them the RIGHT way to do the reaction.

Likewise, I would like to see computational chemistry programs (not simply
Gaussian, although that is the program I have chosen to use and will
continue to use) permit chemists to think about chemistry rather than the
idiosyncrasies of the program.  My complaint is that I am spending a
disproportionate amount of time figuring out hold-overs from computer
limitations of 25 years ago.  Why do I have to struggle with "syntax" in
what the G98 manual (page 28) says should be a "free-format" input mode?
How difficult can it be to keep your manual consistent with your product, or
to create a front-end that presents the valid options for each type of
computation in a clear and consistent way?

I don't want the program to do things for me.  I too dislike a "black box"
approach.  I just point out that I don't enjoy struggling with undocumented
bugs (or whatever you want to call them).  My scientific competence is not
enhanced by proving I can overcome awkward tools, not even the most powerful
tools (such as G98).  Users definitely should be conversant with the
principles of physical and theoretical chemistry - but why are people still
insisting that they have to be familiar with Fortran 77 (or whatever) and
its limitations?

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/