Subject: summary: DFT programs

From: Meike Reinhold <[email-masked]>
Date: Tue, 25 Jan 2000 08:14:53 +0000

Some people asked me to summarise my results about density functional
programs with free source code.
The answers I got are listed below ( thanks to David, Peter, Bruno,
Frank, Fred, Hub).
Meike

http://www.dl.ac.uk:/CFS/
http://www.chem.uottawa.ca/DeFT.html
http://antas.agraria.uniss.it/software.html

NWChem:  http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html
   Pretty much does everything, from HF to Car-Parinello MD.  Massively
   parallel, and so the warning from the authors is that it may not
   perform optimally on single processor workstations.

DeFT: http://www.chem.uottawa.ca/DeFT.html
   Gaussian Orbital DFT, relative of DeMon.  No symmetry, but source is
   included, and it builds on most platforms without too much trouble.

 And two more speculative programs.

MPQC:  http://aros.ca.sandia.gov/~cljanss/mpqc
Massively parallel quantum chemistry program.  DFT is not quite ready
for
prime-time, but the code is GPL'd and in C++, so if you feel like fixing
it....

Jeep: http://irrmawww.epfl.ch/fg/jeep/jeep.html
   May or May not be still in development.  Quantum MD code.

Supposedly GAMESS-US is readying a release that will include a gridless
DFT code.  It's not there yet, but hte stub routines have appeared. 
Check
their webpage, http://www.msg.ameslab.gov/gamess periodically.

Hope this helps.  Personally, I've used the first two, and DeFT is
probably easier to get to use, but NWChem is far more complete.  Depends
what you want; geometries and charges: DeFT,  Geometries, properties,
lots
of functionals, hybrid QM/MM, etc: NWChem.

                                                        -fred