Subject: Re: CCL:AO based DFT codes

From: Pisanty Baruch Alejandro-FQ <[email-masked]>
Date: Tue, 12 Jul 1994 09:38:53 -0600 (CST)

Lieber Hans-Ueli,

shouldn't you include DGauss too?

I am interested in a summary - not that much on what is in the codes, 
more on how users now feel about them.

Ihr

Alejandro

.  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .
Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM,
and Head of the Graduate Division, Faculty of Chemistry, UNAM
Universidad Nacional Autonoma de Mexico (UNAM)
Ciudad Universitaria
04510 Mexico DF
MEXICO

Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010
.  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .

---

From: <[email-masked]>
Date: Tue, 12 Jul 1994 21:20:36 +0200

Of the programs you mention, I have only been using ADF and deMon, so
all I can do is to compare the two. Very crudely speaking, from my
experience (only about one year) ADF has the most features and the
best convergence, while deMon has the easiest input format.  In more
detail:

ADF:
     More features. Most symmetry groups implemented, including
     non-Abelian groups. 

     Well documented.

     Very reasonable rates for non-profit use, source code is included.

     Reasonably well tested

but:
     Somewhat clumsy input for geometry optimizations.

     Unnecessary large output, with a lot of redundance and
     (in my opinion) unsufficient flexibility in user's choice of output.

deMon:

     Very easy input.

     I like the output, too.

but:

     Expensive, even for non-profit use, and no source code is included

     No symmetry implemented

     We've had convergence difficulties that the vendor could not
     sort out for us. We solved the problem by switching to ADF.

Both programs have analytical gradients for optimization, and run on
several different makes of hardware (ADF on more than deMon). Both
come with basis set libraries, and both can handle relativistic
effects in a scalar fashion. I have not conducted any detailed speed
comparisons, but there are no big difference between the two programs.
For systems with high symmetry, ADF is much faster because it can
exploit the symmetry.

Again, I must stress that these are my personal opinions only.  A
colleague says very nice things about Dmol, a program that I have
never tried.

     Best regards,
                      Ole Swang