Re: CCL:Summary: DeFT use and calculation

From: jmmckel()at()attglobal.net
Subject: Re: CCL:Summary: DeFT use and calculation
Date: Wed, 12 Sep 2001 19:21:09 +0100
One code that should not be very expensive for academic use is Turbomole.
 It is
 very fast...
 John McKelvey
 "Thoms, Travis" wrote:
 > Greetings:
 >         I'm sorry that this summary is so long in coming; I have done quite
 > a bit of traveling in the last month, and haven't had much time for
 > corespondence.  Anyhow, the gist of the replies has been that DeFT is
 > useless, and that DFT calculations can be done on NWChem or the Unix
 version
 > of Gamess.  Unfortunately for me, NWChem is not compiled to work on NT or
 > OS/2, and the "PC" versions of Gamess do not have DFT fully
 implemented at
 > this point.
 >
 > Thanks for all of your correspondence.
 >
 > Travis Thoms
 > Research Associate
 > Canon R&D Center Americas. inc.
 > Telephone: 1-408-468-2864
 > Facsimile:1-408-468-2810
 > tthoms()at()cra.canon.com
 >
 > Summary:
 >
 > 1>
 > TT> Greetings:
 > TT>         I have recently compiled DeFT for use on my OS/2 box (yes,
 yes.
 > TT> snicker, snicker), but I am having trouble using it because I dont
 > TT> understand how the deft_script operates.  First, does one run the
 > TT> script to  activate the program (ie. C:] script) or do you run the
 > TT> program to call the  script (C:] DeFT script)?  I cannot try out
 > TT> one or the other at this point  because the script has many unix
 > TT> command line calls which I must somehow  decipher for OS/2.
 >
 > TT> Secondly, DeFT doesn't seem to still be maintained.  Is it no
 > TT> longer usable,  or of any value?
 >
 > The DeFT is useless.
 >
 > TT>  Are there better free DFT software packages that can be  used?
 >
 > There are DFT modules in the NWChem
 > (http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html)
 > and GAMESS-US (http://www.msg.ameslab.gov/GAMESS/GAMESS.html)
 > programs.
 >
 > --
 > Best regards,
 > Gregory Shamov,
 > Dept. Phys. Chem,
 > Kazan State University
 > Kazan, Russian Federation                 mailto:gas5x()at()bancorp.ru
 >
 > 2>
 >
 > There aren't that many free DFT packages available.
 >
 > I would recommend looking into GAMESS (not PC GAMESS). Last I looked,
 GAMESS
 > seemed to incorporate DFT (B3LYP, etc.), but the author mentioned that it
 > was
 > not of production quality. This was a couple of months ago, so things may
 > have
 > changed. You should inquire to the author of GAMESS. PC GAMESS is a higher
 > efficiency derivative of GAMESS, but does not yet have DFT capabilities.
 >
 > A program that is rather low in price is ADF, Amsterdam Density Functional
 > Program. I have never used it, but a professor from our department confides
 > in
 > its efficiency of DFT calculations. The program is only ~$600, last time I
 > heard.
 >
 > I would also be very interested in the responses you get from folks.
 >
 > Thank you very much for your time, and I hope this helps. I'll let you know
 > if
 > I find out anything else in the near future.
 >
 > Sincerely yours,
 > Ha Yeon Cheong
 >
 > Ha-Yeon Cheong
 > Chemistry Intern
 > Bowdoin College
 >
 > 3>
 > Hello
 >         NWChem has DFT and is being mantained, please
 > take a look at:
 >
 >   http://www.emsl.pnl.gov:2080/docs/nwchem/
 >
 > Pedro
 >
 > 4>
 > Travis,
 >
 > You can probably do better for DFT these days by running either GAMESS-US
 > (or the PC-GAMESS version which might run under OS/2), or NW-Chem (Which
 > supposedly runs under NT).  Neither is going to set the world on fire for
 > speed, but they're both solid implementations.
 >
 > OS/2 was nice, but for Number-crunching programs, it may be time to move
 > to Linux.
 >
 >                                                 -fred
 >
 >                                         Frederick P. Arnold, Jr.
 >                                         NUIT, Northwestern U.
 >                                         f-arnold()at()northwestern.edu
 >
 > NOTE FROM TT:  Thanks, Fred.  I have tried to do some work on Linux, but
 the
 > learning curve to compile and install these programs is killing me.  I'm
 > having to learn UNIX, various scripts, and molecular modeling techniques
 all
 > at once.
 >
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