Subject: Re: CCL:New website alert

From: Joe Leonard <jle)at(theworld.com>
Date: Fri, 5 Mar 2004 18:49:16 -0500

On Mar 4, 2004, at 9:49 PM, Anna Krylov wrote:

> Dear Colleagues,
>
> Since many of you are employing electronic structure calculations in 
> your
> research, you may find the following new website that highlights 
> certain
> issues re: ab initio software to be of some interest to you:
>
>
> http://www.bannedbygaussian.org
>
This is old news.  A quick look at many of the names listed on this web
site reveal competitors (forgive me if my memory is out of date):

Bartlett (ACES?)
Friesner (Schrodinger)
Goddard (formerly Schrodinger?)
Gordon (GAMESS)
Head-Gordon (forget this one)
Pople (mentioned above, Q-Chem?)
Schaefer (forget name, doesn't belong?)
Schmidt (GAMESS?)

It's been a while since I worked in the QM area, and I apologize if
I've associated people with programs incorrectly.  QM, particularly
ab initio, uses extremely precise codes - one can refer to a 6-31G*
calculation rather than an XXX 6-31G* calculation.  Classical
methodology is, unfortunately, (far?) less precise.

Since codes can't compete on results, they have to compete on
features, price or performance.  There are a number of codes which
are available for little or no money, so price presents a problem.
Features tend to be well published, and eventually end up in many
programs.  This leaves performance, perhaps the single most important
information for hardware and software vendors - benchmark performance.

I also speak from experience - it's FAR easier to (a) test one's
implementation and/or (b) tune one's performance if you have access
to competitor's code.  Thus, Gaussian acts reasonably to preserve
its competitive advantage, denying close examination by its competitors.
However, since the sun DOES come up in the east, said competitors
can gain access if they put a little effort in.

And, given the wide range of codes, if you don't like Gaussian or any
other free or commercial product, DON'T USE IT.  The marketplace
has a pretty amazing tendency to fix problems as they crop up...

Sorry for the rant,

Joe Leonard
jle)at(theworld.com

---

From: "Liuming Yan" <yanli)at(engr.sc.edu>
Date: Fri, 5 Mar 2004 17:05:55 -0500

Dear CCL

I am trying to read the 2 electron integrals from Gaussian scratch file,
unfortunately I failed to figure out the format of the two electron integral
scratch file "*.int".

Does any know how to read that file in a program?

Thanks!

*********************************************
Dr. Liuming Yan
Electrical Engineering Department
University of South Carolina
Columbia, SC29208
Phone: 803-777-0392
e-mail: yanli)at(engr.sc.edu