From owner-chemistry@ccl.net Thu Aug  7 15:23:00 2008
From: "Ol Ga eurisco1[*]pochta.ru" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: Computational Chemistry software
Message-Id: <-37509-080807113653-3160-V8IESCM5nmz4IKvw9Qi3Bw|server.ccl.net>
X-Original-From: "Ol  Ga" <eurisco1^_^pochta.ru>
Date: Thu, 7 Aug 2008 11:36:49 -0400


Sent to CCL by: "Ol  Ga" [eurisco1..pochta.ru]
Dear Dr. Arun Venkatnathan,

I suggest you to use for your aims

1)	the program WinGAMESS (GAMESS US) with Tinker for QC and MM calculations with programs Avogadro (additional and very important features are input file generation and MM calculations internally executing), wxMacMolPlot, gMolden for geometry generation and visualization steps of optimization, orbitals etc.

2)	the program ORCA for QC calculation with gMolden, wxMacMolPlot (on .trj-file) as well as Molekel, gOpenMol. The program ORCA is an excellent and robust tool for  QC calculations.  

It will be necessary to generate sometimes .cub and .fch-files for  visualization  of orbitals etc.


Sincerely,

Ol Ga


PS I use this programs and in this (_1_ and _2_) combinations. 


----- Original Message ----- 
>From: Arun Venkatnathan arunv1973|a|yahoo.com 
>To: Ga, Ol  
>Sent: Thursday, August 07, 2008 12:47 PM
>Subject: CCL: Computational Chemistry software


>Dear All,

>I am looking for a free computational Chemistry software(s) which works in >Windows operating systems which can do simple ab initio calculations as >well as molecular mechanics. This will be used primarily as a teaching >tool for 2nd and 3rd year undergraduate students.  Additionally, software >which can display orbitals etc will also be useful as a teaching tool. 

>Any recommendations on choice of software for teaching or pointers towards >any free software will be deeply appreciated.

>Thanks,
>Arun