Subject: Answers to AO based DFT 600 Lines

From: Hans-Ueli Suter <[email-masked]>
Date: Thu, 4 Aug 1994 09:10:57 +0200 (MET DST)

Dear Netters,

two weeks ago (12.Juli 1994) 
I have asked a general question about the current
use of AO based DFT methods. May aim was to get insigth
in the feelings and experiences by the use of these programs,
something which would naturally not be part of scientific
literature. I thougth this was interesting, also because
my experiences, coming from ab-initio, have not been to positive
(all: speed, accuracy and stability of the programs). At that time
I have used DMol.  Not as many have  answered the questions, so I am
even more grateful for those who have done it.  
The list of programs include now DMol, G92/DFT and CADPAC,
DeFT, DeMon, ADF and DGauss, which I have forgotten.
There may be added the "historic" programs of Dunlap and
Jones the one of Clementi (KGNMOL) and the newer of him,
for which I have no information. Regarding that DFT
has also been included in the Turbomol 
(C.v.Wuellen, Chem.Phys.Lett. 219 (1994) 8), the list
will still not be complete.
Replies have been received for DeFT, deMon, ADF, DGauss and
DMol. All replies were positive. The advantage of DeMon
may be the inclusion of NMR-Properties and
the one of DGauss its speed, but  figure out that on the 
following list. I also have been pointed to a very
interesting review article of Ziegler (Chem.Rev. 91 (1991) 651),
which was a pleasure to read.

Thanks again to all who have taken time to answer my questions,

                                  Hans Ulrich  Suter,
                                  Centro Svizzero di Calcolo Scientifico,
                                  CH-6928 Manno, Switzerland.

For point1 :

Two programs should been added to the list this is the
DGauss-Code and the CADPAC program. 

------------------------------------------------------------------------------

>From [email-masked] Tue Jul 12 17:35 MET 1994
Date: Tue, 12 Jul 94 11:37:25 -0400
Reply-To: [email-masked]
From: [email-masked]
To: "[email-masked]"@Kodak.COM
Subject: RE: CCL:AO based DFT codes
Content-Length: 81
Status: RO

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

John McKelvey
Eastman Kodak

>From [email-masked] Tue Jul 12 17:54 MET 1994
Sender: [email-masked]
Date: Tue, 12 Jul 1994 09:38:53 -0600 (CST)
From: Pisanty Baruch Alejandro-FQ <[email-masked]>
Subject: Re: CCL:AO based DFT codes
To: Hans-Ueli Suter <[email-masked]>
Content-Length: 624
Status: RO

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] Tue Jul 12 18:52 MET 1994
From: Nelson Henrique Morgon <[email-masked]>
Subject: DGauss
To: [email-masked]
Date: Tue, 12 Jul 1994 13:36:56 -0300 (EST)
Content-Length: 1722
Status: RO

To Hans-Ueli Suter 
[email-masked]

You forgot DGauss (UNICHEM)

I use DeFT, it is very simple to use. 
I don't experience with other programs.

  _________________________________________________________________ 
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 | NELSON HENRIQUE MORGON                          #=============# |
 | INSTITUTE OF CHEMISTRY                        #=|-----------# | |
 | DEPARTMENT OF PHYSICAL CHEMISTRY            #=|-|---------# | | |
 | STATE UNIVERSITY OF CAMPINAS (UNICAMP)      | | | o-----o | | | |
 | POSTAL BOX 6154 - ZIP CODE 13083-970        | | | | NHM | | | | |
 | CAMPINAS - SP - BRAZIL.                     | | | o-----\ | | | |
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 |_________________________________________________________________|

For the DeMon program:
-------------------------------------------------------------------------
>From [email-masked] Tue Jul 12 18:20 MET 1994
From: [email-masked] (Dr. Rene Fournier)
Subject: DFT programs: add CADPAC & DGauss
To: [email-masked]
Date: Tue, 12 Jul 94 12:20:46 EDT
Content-Length: 919
Status: RO

Dear Hans;

  Maybe you can add CADPAC to the list.  You may enquire about
it by e-mail to Prof. N. Handy, but I'm not sure of the e-mail
adress, I think it is: 

  N. C. Handy    :  [email-masked]

   You should certainly include the Cray software "DGauss" in that list.
If I remember correctly, DGauss is part of the Unichem package but  
it can also be used as a stand-alone program.  It can run on
Silicon Graphics in addition to Cray computers.

    I am using deMon exclusively, so I can not compare with
other programs.  deMon is "reasonably" user-friendly and stable:
these two aspects are not a concern in my day-to-day work.
I can not comment on the speed of the program as I did not
benchmarked it or compared to other programs in any way.

   Cheers,

Rene Fournier
             [email-masked] 
             Steacie Institute for Molecular Sciences, NRC, Ottawa.
             (613) 990 0964

>From [email-masked] Tue Jul 12 21:25 MET 1994
From: <[email-masked]>
Date: Tue, 12 Jul 1994 21:20:36 +0200
To: [email-masked]
Subject: Re: CCL:AO based DFT codes
Content-Length: 1631
Status: RO

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

>From [email-masked] Wed Jul 13 12:58 MET 1994
Date: Wed, 13 Jul 1994 13:58:37 +0000 (O)
From: [email-masked]
Subject: AO based DFT codes
To: [email-masked]
Content-Length: 943
Status: RO

Dear Suter:

1) I have the DeFT code but I did not use it yet.

2) From its manual and sample input and output it has many disadvantages.

   a) It dose not use the standard basis sets to make a comparison with the 
      calculations at the SCF and MP2 levels. 
   
   b) It dose not print the force fields and calculation of vibrational 
      frequencies of isotopmers will require a separate job! which is 
      definitaly a big disadvantage.
 
   c) It dose not allow to use the symmetry explicitly.

3) I think the code from cadpac would be much better. I think the paper of 
   amos  JPC, 1993 97, 4392  ( I hope I got the page number correct) will 
   explain the advantages an the facilities of the DFT code implemented in 
   the CADPAC program. We are tring to get the new version of the CADPAC 
   program for this reason.

Adel El-Azhary 
Cairo University

>From [email-masked] Wed Jul 13 17:00 MET 1994
Date:         Wed, 13 Jul 94 16:30:19 SET
From: Henry Chermette <[email-masked]>
Subject:      Re: CCL:AO based DFT codes
To: Hans-Ueli Suter <[email-masked]>
Content-Length: 1631
Status: RO

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] Tue Jul 12 21:36 MET 1994
From: [email-masked] (Proynov Emil)
Subject: deMon news
To: [email-masked]
Date: Tue, 12 Jul 1994 15:12:45 -0400 (EDT)
Content-Length: 2109
Status: RO

Dear Dr. Suter,

We understood from the network that you are interested in DFT
programs for molecular calculations. Such programs are currently
developed and used in our group under the supervision of prof.
Dennis Salahub. At the moment we have several working versions of
the so called package "deMon", based on the LCGTO-MO-DFT program   
written originaly by Dr. Alain St. Amant a couple of years ago.
Let us now give gust a short gist of the options currently available
in the code and if you are interested in more details you please do not
hesitate to contact with us again.

The code deMon basically performs a calculation of the electronic
structure of molecules via SCF solution of the Kohn-Sham DFT equations.
What one receives at the output is the total energy of the system
(including the electron correlation) from which you can estimate 
the binding energy; the Kohn-Sham MO energies (which
actually have the same chemical meaning as in the conventional
MO-LCAO approach); the  optimized molecular geometry (several different
optimization procedures are currently included); optional detail
vibrational analysis and evaluation of the IR spectral characteristics;
complete Mullicken population analysis; evaluation of the dipol moments,
polarizabilities and hyper-polarizabilities. You can try to 
maximize the quality of the calculations by testing several different
options for the local and nonlocal exchange-correlation functionals,
which are the soil of the method. Besides the well established
already in the field options: LSD-Vosko-Wilk-Nossair, gradient-corrected
schemes (GGA of Perdew and Becke), soon highly efficient new functionals
will be  available in the new release of deMon, developed in our group.

Another interesting option you may use is the NMR appendix providing
a detail calculation of NMR  and EPR spectroscopic characteristics. 

   Looking forward to hearing from you again,

    Best regards from Montreal, 

                                     Mark Casida,

                                     Andreas Koster,

                                     Emil Proynov

>From [email-masked] Tue Jul 12 18:57 MET 1994
Date: Tue, 12 Jul 94 12:54:58 EDT
From: [email-masked] (Eugene Fleischmann)
To: [email-masked]
Cc: [email-masked], [email-masked], [email-masked],
        [email-masked]
Subject: Re: CCL:AO based DFT codes
Content-Length: 3622
Status: RO

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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

>From [email-masked] Sat Jul 16 05:12 MET 1994
Date: Sat, 16 Jul 94 11:18:39 JST
From: [email-masked] (Yoshihisa Inoue)
To: [email-masked]
Subject: AO based DFT codes
Content-Length: 1219
Status: RO

Dear Prof. Suter. 

(i) Is this list complete, which program should be addeed?
DGauss, and I do not know about Prof. Ziegler's program.

(ii) What program are you using, what is your experience
      with it. how fast, how userfriendly and how stable
     is your program?
DMol. DMol is very good. If you want to use Gaussian type MP2,
it will take much time, but DMol little. For example, I could
not calculate C6NH9 system using MP2 optimization with 64Mbyte
memory on IRIS/indigo2(with 10 days, I could not get even 1 cycle
optimization result), but using DNP basis sets and FINE mesh
and non-local system(they say almost same as MP2/6-31G*)
I calculated these system within 2 days on IRIS/indigo.
And the results were very good! Recently I tried C16N2H18 system
and got optimized results within 5 days using DNP/FINE/non-local.
I prefer DMol version 2.3 to version 2.3.5, but am waiting for
the new version!

Best regard,
     ____/   ___/  ___/ Yoshihisa INOUE (^_^)   the Green Cross Corp.
    /       /     /     2-25-1 Shodai-Ohtani,Hirakata,Osaka 573 JAPAN
   / _ /   /     /         tel: +81-720-56-9328
  /   /   /     /          fax: +81-720-68-9597
_____/ ____/ ____/      E-mail: [email-masked]

 For DMol

>From [email-masked] Sat Jul 16 05:12 MET 1994
Date: Sat, 16 Jul 94 11:18:39 JST
From: [email-masked] (Yoshihisa Inoue)
To: [email-masked]
Subject: AO based DFT codes
Content-Length: 1219
Status: RO

Dear Prof. Suter. 

(i) Is this list complete, which program should be addeed?
DGauss, and I do not know about Prof. Ziegler's program.

(ii) What program are you using, what is your experience
      with it. how fast, how userfriendly and how stable
     is your program?
DMol. DMol is very good. If you want to use Gaussian type MP2,
it will take much time, but DMol little. For example, I could
not calculate C6NH9 system using MP2 optimization with 64Mbyte
memory on IRIS/indigo2(with 10 days, I could not get even 1 cycle
optimization result), but using DNP basis sets and FINE mesh
and non-local system(they say almost same as MP2/6-31G*)
I calculated these system within 2 days on IRIS/indigo.
And the results were very good! Recently I tried C16N2H18 system
and got optimized results within 5 days using DNP/FINE/non-local.
I prefer DMol version 2.3 to version 2.3.5, but am waiting for
the new version!

Best regard,
     ____/   ___/  ___/ Yoshihisa INOUE (^_^)   the Green Cross Corp.
    /       /     /     2-25-1 Shodai-Ohtani,Hirakata,Osaka 573 JAPAN
   / _ /   /     /         tel: +81-720-56-9328
  /   /   /     /          fax: +81-720-68-9597
_____/ ____/ ____/      E-mail: [email-masked]

---

From: <[email-masked]>
Date: Thu, 4 Aug 1994 12:01:42 +0200

Thanks to Hans-Ueli Suter for the summary of responses concerning DFT
packages. One of the responses was mine; I wrote about the

>     (in my opinion) unsufficient flexibility in user's choice of output.

I feel obliged to mention that in the meantime, a new version (1.1.0)
of ADF has been launched, in which the abovementioned drawbacks have
been remedied.

                       Ole Swang