CCL: Computational Chemistry software

["Alcides Simao" <alsimao _ gmail.com>]

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 :)