Subject: RE: CCL:AO based DFT codes

From: [email-masked]
Date: Tue, 12 Jul 94 11:37:25 -0400

Missing a VERY fast code, DGauss, for Cray and SGI.

John McKelvey
Eastman Kodak

---

From: Henry Chermette <[email-masked]>
Date: Wed, 13 Jul 94 16:30:19 SET

Hi,

I am using presently deMon and  ADF, and have collaborations with
people using G92/DFT.

as you know, DGauss is missing from your list, as well as CADPAC (Handy)
and others codes coming from ab_initio programs, e.g. CRS4 (Clementi).
Also is missing the LCGTO-MP-(N)LSD developped by Dunlap, Rosch, et al.,
which uses Hermite-gaussians, and which has common ancestors with
DGauss, deMon and deFT.

ADF is robust, available to tackle any atoms in the periodic table,
it includes relativistic corrections, etc. it is fast, makes a lot of
I/O, and can be applied to periodic systems 1D, 2D (slabs), 3D.

deMon uses cartesian gaussians, as in DGauss, deFT, with auxiliary
basis sets for fitting the density and the xc pot. it may contains
many extensions for calc. of properties.

ETC.
(I have no time to summarize all diff. and simil. of these codes, this
has published in part, e.g. in
D.R.Salahub, in Metal-ligand interactions, from atoms to clusters, to
surfaces, Kluwer, 1992, D.R. Salahub, N. Russo, ed.
D.R. Salahub, in Relativistic and Electron correlation effects in molecules
and solids, Plenum press, 1994, G.L. Malli, ed
(unfortunatly the table comparing the programs has been de-tabulated)
T. Ziegler, Chem. Review, 1991, 91, 651

* a comparison of DMol, DGauss, deMon applied to triazene systems will
appear soon in J. Comp. Chem. (A. Schmiedekamp et al.)
* other comp. have also been published, e.g. Dixon (I have not the ref. here)

Henry Chermette

Institut de Physique Nucleaire de Lyon
43 bd du 11 novembre 1918
F-69622 VILLEURBANNE Cedex
Tel (33) 72 44 84 27
Fax (33) 72 44 80 04
e-mail [email-masked]

GENERAL

---

From: [email-masked] (Eugene Fleischmann)
Date: Tue, 12 Jul 94 12:54:58 EDT

Greetings, Prof. Suter.  With regard to your inquiry:

> (i) Is this list complete, which program should be addeed?

The only addition to your list is:  DGauss, from Cray Research, Inc.

> (ii) What program are you using, what is your experience
>      with it. how fast, how user-friendly and how stable
>      is your program?

I use DGauss regularly, for obvious reasons.  It is a VERY user-friendly
DFT program as a stand-alone code, and even MORE user-friendly when used
with the GUI for Silicon Graphics known as:  UniChem.  DGauss is VERY
fast on Cray vector hardware, and it is also fast on SGI workstations.

The program uses gaussian functions, in the spirit of standard "ab initio"
programs today, to build the density and solve the Kohn-Sham equations.
In its present implementation, DGauss uses an all-electron non-relativistic
Hamiltonian.  The major functions of DGauss include geometry optimizations
for stationary points (minima and saddle points) on a potential energy
hypersurface.  These optimizations are carried out using analytical first 
derivatives.  Until the next release, vibrational frequencies as well as
infrared intensities are computed with finite difference techniques.  For
fixed or optimized geometries, DGauss evaluates molecular properties such 
as Mulliken charges, multipole moments, molecular orbitals, electron densities,
spin densities, and electrostatic potentials.  At present, SCF calculations 
can be carried out on the local spin density (LSD) functional level, or at 
the non-local (NLSD) level using Becke-Perdew or Becke-Stoll-Preuss-Pavlidou 
gradient corrections after the SCF or Becke-Perdew or Becke-Lee-Yang-Parr 
corrections self-consistently.  DGauss calculates molecular orbitals (MOs) 
and the corresponding orbital energies.  It is designed to take full advantage 
of the current knowledge of vector and parallel algorithms in the evaluation 
of integrals and other computationally demanding numerical procedures, such as 
the calculation of the exchange-correlation terms which are calculated 
numerically on a finite grid.

For more information about DGauss and/or UniChem please send mail to any of
the following individuals at Cray Research, Inc:

Dr. George Fitzgerald        [email-masked]
Dr. Thomas Raeuchle          [email-masked]
Dr. Eugene Fleischmann       [email-masked]

Best Wishes,

Gene

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
	Eugene D. Fleischmann, Ph.D.
	Computational Chemist
	Cray Research, Inc.		(609) 252-1250
	121 Commons Way			[email-masked]
	Princeton, NJ  08540
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++