From chemistry-request*- at -*server.ccl.net Wed Sep 12 20:14:18 2001 Received: from prserv.net ([32.97.166.31]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8D0EI332331 for ; Wed, 12 Sep 2001 20:14:18 -0400 Received: from attglobal.net (slip-12-64-25-73.mis.prserv.net[12.64.25.73]) by prserv.net (out1) with SMTP id <20010913001415201021dspge>; Thu, 13 Sep 2001 00:14:15 +0000 Message-ID: <3B9FA795.54361E96*- at -*attglobal.net> Date: Wed, 12 Sep 2001 19:21:09 +0100 From: jmmckel -A_T- attglobal.net Reply-To: jmmckel*- at -*attglobal.net X-Mailer: Mozilla 4.51 [en]C-CCK-MCD (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: "Thoms, Travis" CC: "Computational Chemistry List (E-mail)" Subject: Re: CCL:Summary: DeFT use and calculation References: <3FD2BCBD9153D41192B100C04F1FD832728412[ AT ]cranc02.cra.canon.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit 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. > > -= This is automatically added to each message by mailing script =- > CHEMISTRY -x- at -x- ccl.net -- To Everybody | CHEMISTRY-REQUEST -x- at -x- ccl.net -- To Admins > MAILSERV ":at:" ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH |-at-| ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl |-at-| ccl.net