DFT_on_PCs_summary

From: Michael Hartmann <hartmann (- at -) organik.uni-erlangen.de>
Organization: Computer-Chemie-Centrum
Subject: DFT_on_PCs_summary
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 schiffer (- at -) h1tw0036.hoechst.com
 65926 Frankfurt am Main                   Schiffer (- at -) CRT.hoechst.com
 -------------------------
 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: berni (- at -) theochem.uni-hannover.de
    /  / _______
   /  /_/  ____/    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
 chburger (- at -) aci.unizh.ch
 ----------------------------------
 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:oscar (- at -) bilbo.edu.uy
 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
   help (- at -) gaussian.com
 -------------------------
   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 Drake.Diedrich (- at -) anu.edu.au 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.
 ----------------------------
 --
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 *     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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