CCL: DFT Software
- From: Holger Kruse <holger.kruse*o*uni-muenster.de>
- Subject: CCL: DFT Software
- Date: Sat, 9 Apr 2011 00:02:55 +0200
Sent to CCL by: Holger Kruse [holger.kruse**uni-muenster.de]
Hi,
For Linux there a quite some gems to find on this nice summary page:
http://www.redbrick.dcu.ie/~noel/linux4chemistry/
some are free for academic, others are open source.
The already mentioned gamess, or ORCA are surely worth a try for molecular
systems
and can also be found on the given homepage.
regards,
Holger Kruse
Am Freitag, 8. April 2011, 22:46:42 schrieb Wojciech Kolodziejczyk
dziecial*icnanotox.org:
> Sent to CCL by: Wojciech Kolodziejczyk [dziecial_._icnanotox.org]
> gamess. It's for free
>
> 2011/4/8 Raphael Martinez raphaelmartinez1983%gmail.com
>
> <owner-chemistry#%#ccl.net>:
> > Sent to CCL by: "Raphael Martinez"
[raphaelmartinez1983/./gmail.com]
> > What software could be inexpensive (or free better) that could run DFT
> > calculations to small organic molecules?. A software that can give
> > decent results and allow to include the results in a publication.
Thanks
> > a lot for the help.