Subject: SUMMARY:QM on LINUX

From: Danilo Gonzalez <[email-masked]>
Date: Mon, 26 Jan 1998 10:35:39 -0400

Dear CCLs!!

Many thanks to all who responded !
My orignal question was :

********************************************************
Hi all,

Does anybody know any quantum mechanic software (semiempirical, ab
initio or DFT) running on LINUX?
********************************************************

Here are all replies to my question :

THANKS again!!!

=====================================================
Dear Danilo.

        I think that Linux will became the most popular platform for
computational chemists. There are lots of software packages, free or
comercial for QM calculations. You can find ampac/Mopac, GAMESS,
gaussian
94 and other general purpose semiempirical or ab initio packages and
also
very specific ones. There are some sites where you can find pointers to
scientific applications for linux.
        For example:
        - http://lem.ch.unito.it/linux/
        An extensive list of scientific software (and also office
suites,
        word processors, etc). There you can find the home sites of
mopac,
        gaussian, gamess among others.
        - http://www.chem.lsu.edu/htdocs/people/crharwell/anim.htm
        A list of molecular visualization/animation software.
        - http://www.chem.ucla.edu/chempointers.html
        - http://www.ccl.net/ccl/search.html

        Happy new year
        Mariano

D. Mariano Vera
PhD. student Computational Chemistry & Electron Transfer Group.
Dpt. of Organic Chemistry.
Fac. Cs. Quimicas. Universidad Nacional de Cordoba.
Cordoba, ARGENTINA.
Voice: 54-51-334170
Fax:   54-51-333030
e-mail:[email-masked]

=======================================================
Hi!

There are many QC packages under Linux. You should be more specific.
For general purpose I could recommend GAMESS(free as Linux itself)
and for the experiments with DFT the DeFT program.
I summarized the information concerning the compilation of the
above-mentioned programs under Linux at:
http://nmr.ioc.ac.ru/Staff/AnanikovVP/

Marry Christmas!

sincerely, Valentin.

====================================================================
                                             ,         ,      ,   ,
Valentin P. Ananikov                         |\\\\ ////|     /////|
NMR Lab                                      | \\\|/// |    ///// |
ND Zelinsky Institute of Organic Chemistry   |  |~~~|  |   |~~~|  |
Leninsky Prospect 47                         |  |===|  |   |===|  |
Moscow  117913                               |  |   |  |   |   |  |
Russia                                       |  | A |  |   | Z |  |
                                              \ |   | /    |   | /
e-mail: [email-masked]                     \|===|/     |===|/
http://nmr.ioc.ac.ru/Staff/AnanikovVP/          '---'      '---'
  Fax (095)1355328   Phone (095)9383536
====================================================================

=============================================
The ab initio program GAMESS runs under linux on intel processors. You
have
to compile it yourself (as with any other unix) which under linux means
using F2C and gcc. If you are interested you can find more information
on:
http://www.msg.ameslab.gov/GAMESS/GAMESS.html

Brett

____________________________________
Brett Bode
Iowa State University
201 Spedding Hall
Ames, IA 50011
[email-masked]
____________________________________

=================================================
Dear Danilo,

GAMESS (US) (for ab initio and semiempirical QM) runs very nicely
under Linux (for the UK version, I do not know). To obtain it, mail
to Mike Schmidt ([email-masked]). I also checked if DeFT would
run under Linux, however with rather bad results (lack of numerical
stability).

Yours sincerely,
R.Herrmann.

================================================

Yes!

A good buy is Jaguar 3.0 (HF, DFT, GVB, LMP2). Check out:

http://www.schrodinger.com

-Alan

-------
Alan Shusterman
Department of Chemistry
Reed College
Portland, OR
www.reed.edu/~alan

===============================================

Danilo-
        There are a great many ab initio and semi-empirical programs
which
run under Linux.  I am most familiar with the ab initio packages and so
will give you a list of those.  If you are interested in free packages,
you could try

GAMESS-US (semi-empirical and ab initio)
http://www.msg.ameslab.gov/GAMESS/GAMESS.html

DeFT (density functional methods)
gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/DeFT/DeFT

Also, be sure to check out MOLDEN, and excellent complement to
GAMESS-US:
http://www.caos.kun.nl/~schaft/molden/molden.html

If you can afford to put down some cash, then check out

Gaussian94 ab initio, semi-empirical (MOLDEN also works well with this
package)
http://www.gaussian.com/

JAGUAR 3.0
http://www.schrodinger.com/

MOLPRO (v 96.4)
http://www.tc.bham.ac.uk/molpro/

You should also check out the QCPE archive which has a special section
just for Linux programs:

http://www.ccl.net/ccl/qcpe/QCPE/catalog.html

Hope that helps,

-Brian
--
C. Brian Kellogg          http://mothra.nist.gov/
phone: (301)975-2526      National Institute of Standards and Technology

fax:   (301)975-3670      Gaithersburg, MD 20899

====================================================

Yep.  Gaussian94 will run under linux, an does all of the above that you

mention.

JWB
-------

=====================================================

Gaussian runs under Linux, although you need a recent version. You can
get
Turbomole for Linux for a reasonable price from the workgroup of
Professor
Ahlrichs at Karlsruhe University, Germany. We run these programs on our
Linux
box (x86 architecture) at Marburg, Germany.

GAMESS is supposed to run under Linux, too, although I haven't tried to
compile
it myself. Programs like DeMon (DFT code) or MOPAC are pretty standard
FORTRAN
so I guess they will compile without too much trouble.

You should be aware that the GNU Fortran compiler is still under
development and
things change rapidly. Programs may compile without trouble with an
older
version of g77 but may bomb with more recent version. Since g77 is a
multi-plattform compiler there are hardly any possibilities to optimize
the
executables for the hardware you have. There are "commercial" FORTRAN
compilers
available, but I don't have any experiences with them.

Hope this gives you a start,

                                Thomas

==========================================

I have been running both MOPAC7 and GAMESS for about 18 months now.
Currently I am using a 133MHz Pentium with 128MB of RAM and 5.5GB of
hard
drives and have just upgraded RedHat Linux distributions from 4.2 to
5.0.

============================================

Dear Danilo,
        there are a lot, you may found most of them on our software
links
page at:
http://antas.agraria.uniss.it

Hope it helps and wish you a merry Xmas and a happy year
Regards
Bruno

Dr Bruno Manunza
DISAABA (Dept. of Agricultural Environm. Sci)
University of Sassari
V.le Italia 39
07100 Sassari, ITALY
phone: 39 79 229215
fax:   39 79 229276
e-mail: [email-masked]
e-mail: [email-masked]
e-mail: [email-masked]
web: http://antas.agraria.uniss.it

================================================

I have been using Linux recenly and am very impressed.  It is relatively

easy to port code with g77.  It is a good compiler.  I ported Gaussian
92,
for which we have a site license.  But you can buy G94 for Linux already

compiled.

I'd be interested in hearing the responses to your question.

Gary Kedziora

===============================================

 I have run Gaussian 94 on a Petium Pro(200) Linux system, and found it
to be very practical.  About 4 times slower than an Indigo2 in my very
crude comparisons.

  I have read that Gamess will also run on Linux, and also that the
newest
version has some sort of nice interface which I haven't seen.  Probably
worth checking out.

  Both packages perform a variety of quantum mechanics calculations, and

I know that G94 does DFT, but I'm not sure about Gamess.

  Most packages that _compile_ on Unix should also work with Linux with
various amounts of fiddling.  There are also at the very least several
free molecule viewers and animators out there to help interpret results.

                    Bonne chance!  -  John Bushnell

                                      [email-masked]

======================================================

Yes!
The (probably) fastest overall ab initio package available is TURBOMOLE.

TURBOMOLE does SCF, DFT, RIDFT, MP2, RIMP2, chemical shifts on mp2
level,
force constants, and more. It is available for a broad range of machines
and
architectures including Linux.
TURBOMOLE is available from the quantum chemistry group in Karlsruhe run
by
prof. R. Ahlrichs ([email-masked]).

Merry Christmas,
                 jonas
--
***************************************************************************

 Jonas Juselius                       e-mail...: [email-masked]
                                      voice....: 191 40188
 P.O. Box 55/ Department of Chemistry GSM......: 040 506 6599
 FIN-00014 University of Helsinki     fax......: 191 40169
 FINLAND
http://www.chem.helsinki.fi/~jonas/
***************************************************************************

[ PGP public key: finger [email-masked] ]

================================================

Hi Danilo,

try this page :  http://www.kjemi.uio.no/software/dalton/dalton.html

Greetings, Stephan

==================================================

Dear Danilo.

        I think that Linux will became the most popular platform for
computational chemists. There are lots of software packages, free or
comercial for QM calculations. You can find ampac/Mopac, GAMESS,
gaussian
94 and other general purpose semiempirical or ab initio packages and
also
very specific ones. There are some sites where you can find pointers to
scientific applications for linux.
        For example:
        - http://lem.ch.unito.it/linux/
        An extensive list of scientific software (and also office
suites,
        word processors, etc). There you can find the home sites of
mopac,
        gaussian, gamess among others.
        - http://www.chem.lsu.edu/htdocs/people/crharwell/anim.htm
        A list of molecular visualization/animation software.
        - http://www.chem.ucla.edu/chempointers.html
        - http://www.ccl.net/ccl/search.html

        Happy new year
        Mariano

D. Mariano Vera
PhD. student Computational Chemistry & Electron Transfer Group.
Dpt. of Organic Chemistry.
Fac. Cs. Quimicas. Universidad Nacional de Cordoba.
Cordoba, ARGENTINA.
Voice: 54-51-334170
Fax:   54-51-333030
e-mail:[email-masked]

=======================================================

Hello Danilo,

in our group we are working mostly with ADF (Amsterdam Density
Functional) and
I compiled it succesfully on a LINUX PC.

Have a look at its homepage :  http://www.scm.com/  .

Greetings, and my best wishes for the new year.

Raf

--

Raf Bruyndonckx
Department of Inorganic Chemistry
Univ Fribourg (Suisse)
Perolles

Tel: ++41 26 300 87 49
Fax: ++41 26 300 97 38

mailto:[email-masked]

http://sgich1.unifr.ch/ac/phd/rbruyn/

====================================================

Thanks a lot!!!!

--
Fdo. Danilo González Nilo
University of Santiago de Chile, Faculty of Chemistry and Biology,
Computational Chemistry Lab.
Casilla 40, Correo 33, Santiago-CHILE
Phone: (562) 681 2575-Anexo:799 ; Fax: (562) 681 2108
URL   : http://quimbio.usach.cl/~danilo/
E-mail: [email-masked]
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@