Summary: DeFT use and calculation

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.