Subject: Summary: DeFT use and calculation

From: "Thoms, Travis" <[email-masked]>
Date: Wed, 12 Sep 2001 13:13:38 -0700

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
[email-masked]

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:[email-masked]

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.
					[email-masked]

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.

---

From: [email-masked]
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:

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