Subject: DFT_on_PCs_summary

From: Michael Hartmann <[email-masked]>
Date: Fri, 06 Feb 1998 16:00:19 +0100

My original question was:

>
> Dear Netters,
>
> does anybody know something about ab-initio and/or
> DFT programs running on WinNT/Win95 - PCs.
>
> I will post a list of all replies.

I want to thank all of you who gave me a reply...

Micha

and now the answers:

------------------------
TURBOMOLE (with various DFT schemes: S-VWN, B-VWN, B-LYP, B3-LYP, etc. )

is running under LINUX on PCs. Ask people at BASF (Horst Weiss) or
at Karlsruhe or visit the TURBOMOLE home page.
--
Dr. Heinz Schiffer                  Phone ++49-69-305-2330
Hoechst Research & Technology       Fax   ++49-69-305-81162
Scientific Computing, G864          Email [email-masked]
65926 Frankfurt am Main                   [email-masked]
-------------------------
Sure !

GoTO : http://www.theochem.uni-hannover.de/AllChem

We are working on the current release 0.11. The WindosNT/Win95 (32 Bit)
Version will be released soon after, but I highly recommand to use
Linux as operating system, because of much better memory performance
and file handling.

In the current release 0.11 we have :

variational coulomb integral expansion, adaptive numerical integration
of
the xc energy and potential, the Minmax SCF procedure for Hartree
calculations,
full geometry optimization (Z-Matrix and cartesian), frequency analysis,

property package (see visualization with VU).

Best regards,
Bernd
-------------------------------------------------------------------------------

    ___            EMail: [email-masked]
   /  / _______
  /  /_/  ____/    REAL : Dipl. Chem. Bernd Zimmermann
  \___   __/              Theoretische Chemie, Universtit"at Hannover
 ==== \_/ ======          Am Kleinen Felde 30
 LOGOUT FASCISM!          D-30167 Hannover, Germany
                   WWW  : http://www.theochem.uni-hannover.de/
                   Phone: (int. acc.)+511+762-5448
-------------------------------------------------------------------------------

Hallo,

ich glaube mit NT siehts nicht ganz so gut aus obwohl:
fuer ab initio gibt es

Gamess/NT (kostenlos, nur ab initio & MP2)
Gaussian-94W (ab initio, MP2-n, DFT, $750)
PC-Spartan-Plus (ab initio, nur Organik, langsam)
Hyperchem (ab initio, geruechteweise sehr langsam)

zusaetzlich meines Wissens demnaechst
Crays/Oxford Moleculars Unichem (habe ich schon als Demo gesehen)

Fuer Linux gibt es obengenannte Programme sowie

Turbomole (DFT, ab initio, MP2, 1200 DM, sehr schneller Code)
DEFT (DFT-code von St. Amand, kostenlos - bin mir nur nicht
      ganz sicher ob das auch unter Linux laeuft)
Jaguar-3.0 (Schroedinger Inc., $1200)
Qchem (angekuendigt)

welches ich im wesentlichen benutze. Letzteres soll es irgendwann auch
mal als NT Version geben.

Viele Gruesse

Peter
---------------------------------
Dr. Peter Burger
Anorg.-Chem. Institut
Uni Zuerich
Winterthurerstr. 190
8057 Zuerich
[email-masked]
----------------------------------
I am sure you know about Gaussian 94 for Windows 95/NT. If not, just
look at their home page, http://www.gaussian.com.

Hope this helps. Oscar

 .........................................................................

Prof. Dr. Oscar N. Ventura
Head, MTC-Lab,
Avda. Gral. Flores 2124, P.O.Box 1157, 11800 Montevideo, Uruguay
Tel:+598-2-9248396     Fax:+598-2-9241906     E-Mail:[email-masked]
Web:http://bilbo.edu.uy/MTC-Labs/      TMMeC:http://bilbo.edu.uy/tmmec/

 .........................................................................

----------------------------------
Hi, Michael!
You have group of programs running on Windows, the most popular is
Gaussian, Hyperchem, Spartan, ...

----------------------------------
   Gaussian 94W does both ab initio and DFT calculations under Windows
95
and NT 4.0.  More details on the G94W package are available on our web
site www.gaussian.com.

  Douglas J. Fox
  Director of Technical Support
  [email-masked]

-------------------------
  If you have a source license, Gaussian compiles on Linux using
f2c/gcc.
It does not compile using g77 or eg77 (which would be faster) due to
some
very ugly and invalid equivalences done in some of the utility
functions.
( I gave up when I say a routine with ~100 arguments, some of which had
been unsafely equivalenced. )  I have a patch file to convert the source

tree into a Debian/hamm package for installation on our PC's, but can't
distribute the .debs due to the commercial nature of Gaussian.
  Some versions of the C libraries were incompatible with the Gaussian
code.  Earlier Libc5's and the current libc6 work though - later libc5's

had an incompatibility.  Specifying alignment flags might also boost
it's
performance, but I haven't experimented there (it's difficult enough to
compile Gaussian without playing with optional flags).

   WinNT/win95 ... if you can't get precompiled binaries, you could do
it
yourself from your source code.  Some fortran compilers will object to
the
gaussian code- so you may need to try multiple compilers or use
f2c/wingcc
to get it to work.  If it were me, I'd just put Linux on a small extra
disk and set up the machine to dual boot, since you won't be able to use

Word while gaussian is running anyway.  By specifying an upper memory
limit in either the job file or the site configuration file, you can
leave
Linux enough memory to continue using the machine interactively.

-Drake

--
Dr. Drake Diedrich, Research Officer - Computing, (02)6279-8302
John Curtin School of Medical Research, Australian National University
0200
Replies to other than [email-masked] will be routed
off-planet

---------------------------
Hallo!

Warum installierst Du nicht ein Betriebssystem (z.B. Linux), dann kannst

Du ALLES (z.B. Gaussian, oder, wenn es beliebt, DFT wie deMon, ADF etc.)

benutzen.

Thomas

ch glaube, es gibt eine Spartan-Version, wo soetwas drin ist.
Zumindestens HF-MP2.

Ich kenne die Windows nicht, aber wenn Du einen vernuenftigen
Fortran-Compiler hast, koenntest Du damit auch deMon (oder das 'neue'
Cache) installieren. Kostet beides 1000 Dollar, wenn ich nicht irre,
koennte ich mich sogar drum kuemmern, ich kenne beide Gruppen.

Ciao
Thomas
--------------------------
    Dear Sir,

In first of all, I'd like know if you can run ab-intio or DFT programs
on
UNIX or LINUX. On the other hand, Do you have a group in DFT or no?,
if the answer is yes, What's the main purpose of your DFT's group?. I
realize you this questions because we want contact with some grups in
DFT.

                                                   Regards.
                                                           MANUEL.

Dear Michael:

     With respect to question about packages in DFT available for PCs,
my
first suggestion is a comertial package of D.R. Salahub. His address is:

Departement de chimie, Universite de Montreal, C.P. 6210, Succ. A,
Montreal, Quebec H3C 3V1, Canada.

I don't know his e-mail but if you need it, please send me a e-mail and
i'd find out it.

                                           Regards.
                                                   Manuel Pereiro.

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

-- 
*******************************************************************
*     Michael Hartmann		Computer-Chemie-Centrum and	  *
*     Dipl.-Chem. (univ.)	Institut.fuer.Anorganiche Chemie  *
*	 			Univ. Erlangen-Nuernberg	  *
*     Tel.: (0)9131-856938	Fax : (0)9131-856565		  *
*     URL: http://www.ccc.uni-erlangen.de/clark/hartmann/         * 
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