CCL: Computational Chemistry software

["John McKelvey" <jmmckel(-)gmail.com>]

ORCA is an extremely good free program  for academics containing both semi-empirical [INDO/S, MNDO, AM1, PM3, and I think the only pure STO-based NDDO method that follows Pople's original intent and also has analytical derivatives,]  as well as _many_ DFT and TDDFT methodologies, and shares many aspects with the very good commercial code TURBOMOLE (there is a lot of code sharing between them).  It has very good support, and of course has binaries available in many flavors of hardware/OS for (I think for MAC), Windows, and Linux (AMD and Intel)  and I think some 32 and 64 bit versions.

Cheers,

John McKelvey

On Thu, Aug 7, 2008 at 10:09 AM, Alcides Simao alsimao(0)gmail.com <owner-chemistry:-:ccl.net> wrote:

Hello Arun!

There are multiple software to choose from! But be CAREFUL with the licenses :)

I personally recomend GAMESS!

http://www.msg.ameslab.gov/GAMESS/

GAMESS is fully featured on ab initio, semi-empiric and has the basis for MM calculations

NWCHEM is another free, research-grade software, but it has a little more restrictive license.

Another good package is ORCA

http://ewww.mpi-muelheim.mpg.de/bac/logins/downloads_en.php

For DFT calculations, OCTOPUS ( http://www.tddft.org/ ) , as well as abinit (http://www.atypon-link.com/OLD/doi/pdf/10.1524/zkri.220.5.558.65066) are good choices!

Zodiac and Vega ZZ are good programs for Cheminformatics and MM work :) Tinker is also a good program!

http://homepage.mac.com/swain/Macinchem/page11/page11.html <- Zodiac
http://www.ddl.unimi.it/vega/index.htm <- Vega ZZ
http://dasher.wustl.edu/tinker/ <- Tinker

I hope this helps you :)