From owner-chemistry@ccl.net Thu Aug 7 17:11:01 2008 From: "John McKelvey jmmckel]![gmail.com" To: CCL Subject: CCL: Computational Chemistry software Message-Id: <-37512-080807152918-24158-Rvk/GIof0+lKu4W83LdwyA^^server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_31036_13454685.1218133402508" Date: Thu, 7 Aug 2008 14:23:22 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel*o*gmail.com] ------=_Part_31036_13454685.1218133402508 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline 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 :) > ------=_Part_31036_13454685.1218133402508 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
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 :)

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