Subject: Re: CCL:Gaussian Flame-wars

From: "C. Michael McCallum" <[email-masked]>
Date: Tue, 11 Dec 2001 22:33:49 -0800

* Phil Hultin ([email-masked]) [011211 17:31]:
> 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...
> 

Just another viewpoint....

I would never hope or expect to walk into your organic lab and be able to
safely and competently run a multi-step synthesis experiment and get (any)
product, much less leave the place alive.  That doesn't mean that your own
lab is run poorly, or that your postdocs and students don't know their
bacon, or even that you are inconsiderate because you don't leave full
directions, or a list of your synthesis tricks and tips lying about in
three-ring binders.  

Computers *are* cheap nowadays.  So is good software.  These facts invite
the use of sophisticated scientific software by just about anyone (which is
a good thing, I think).  But, like any other scientific endeavor, it takes
some training, experience, and yes, hidden details or "tricks" (which may
just be artifacts).  100% documentation in anything is impossible,
especially in s/w.  Getting down on Gaussian for their "makefile policy" is
kind of silly, and misses the point.

I should say I don't use Gaussian, and never have.  I also don't believe in
the idea of proprietary knowledge.  I'm not into keeping secrets and
abilities so that people need me or what have you.  Collaborations between
experimentalists and theorists are valuable and fun, and should cross lines.
But if you get bogged down in obscure details, don't be suprised, and get
help from an expert, and share ideas and suggestions.  That is how real
progress is made.

Cheers,

Mike McCallum
-- 
C. Michael McCallum         |  "That may be one tough nut to crack,
Associate Professor         |        but I am one determined
Chemistry, UOP              |             little squirrel"
[email-masked]           | (209) 946-2636 | fax (209) 946-2607

---

From: Pascal Boulet <[email-masked]>
Date: Wed, 12 Dec 2001 16:24:37 +0000

Hi all,

Phil Hultin wrote:

> 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!

I am sorry but I strongly disagree with the statement that Gaussian should
develop a "user-friendly" interface. This kind of development has the drawback
of creating black boxes which, perhaps, are more accessible to a wider range of
the scientific community but at the same time prevent those people from
understanding what they are doing with those black-boxes. It's of course easier
to click on a button rather than looking for command lines in the manual!

In addition, the development of these "user-friendly" tools implies the use of
default parameters and the complexity of these tools (e.g. Cerius2) implies
that the user have to check for every parameters (with the risk that the user
misses changing one of them).

Actually, Gaussian is a very powerful program package provided that people
spend a little part of their time exploring the manual. I don't think that an
experimentalist would be able to reasonably perform, say, an XRD powder
spectra, without at least knowing how the spectrometer works!

Black-boxes are of course very user friendly, but in some cases it can also
lead to non-reproducible results.

Pascal

>
> 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/
>
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--
Dr. Pascal Boulet
Queen Mary, University of London
Department of Chemistry, CCS
Mile End Road
London, E1 4NS
UK
Phone: (+44) (0)20 7882 7759
fax:   (+44) (0)20 7882 7794

---

From: Max Valdez <[email-masked]>
Date: Wed, 12 Dec 2001 12:19:56 -0600

Dear CCL'ers:

> lead to non-reproducible results.

I completly agree with you about the problem with black boxes and new users, but
you cannot expect that every single user will learn all the details about any
program, system, language, or anything that can be learned (computer-related or
not).  In the other side, it's totally correct (and intelligent) to develope tools
to automatize tasks and improve performance, IMHO.

Take for instance Jaguar, is a good program, very user-friendly, and supposedly
faster than the competitors (that i dont know), or say NWChem (my new best
reference) is as user friendly as gaussian, but is free ! even easily
parallelizable without need of PVM or MPI or any parallelization tool, and the
still have given me GOOD support to any simple or complicated question I have
asked. How can I understand that if Gaussian gets my university's money and NWChem
not ?

I not trying to be rude here, but I know a couple of technicians that do good work
with spectrometers (RMN) with less knowledge than me about the functionality, and
I DON'T use (never have) RMN spectrometers.

I don't think a program can be a black box if the source code is released, if any
given user doesn't not about the system routines is because he hasn't have the
time or will to learn it, that would happen with gaussian if they develope a
reliable GUI (source code for de GUI not  even needed to learn about the
algorithms of gaussian itself).

Best Regards
Max