From owner-chemistry _-at-_)ccl.net Fri Dec  7 17:45:00 2007
From: "Jozsef Csontos jozsefcsontos(0)creighton.edu" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: pqs 3.3 and PQSMol 1.2
Message-Id: <-35790-071207170043-1233-4lyz0IBpZeA9BL59XgYnyQ|a|server.ccl.net>
X-Original-From: Jozsef Csontos <jozsefcsontos(!)creighton.edu>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain
Date: Fri, 07 Dec 2007 15:24:49 -0600
Mime-Version: 1.0


Sent to CCL by: Jozsef Csontos [jozsefcsontos+/-creighton.edu]
Hi,

it depends on what you want to calculate.
I'm sure that you are gonna get meaningful suggestions if you give us a
little bit more details.
Every package has its benefits and shortcomings.

General suggestions, which are free of charge and can cover large part
of the possibilities available in Gaussian, are:

NWChem, Orca, Gamess-US. They also have extra capabilities, which are
not implemented in Gaussian. 
There are several other possibilities including free (MPQC, Dalton,
Abinit, CPMD, deMon, etc) and commercial competitors as well. 


All the best,

Jozsef
On Fri, 2007-12-07 at 13:13 -0500, Aleksandra N Rudnitskaya
aleksandra.rudnit001|-|umb.edu wrote:
> Sent to CCL by: "Aleksandra N Rudnitskaya" [aleksandra.rudnit001(_)umb.edu]
> Hi, All
> 
> What do you think about sofware PQS 3.3 and PQSMol 1.2? 
> Is it appropriate for academic calculation? I mean is it a good idea to switch from Gaussian03 to PQS software? I work with G03 on my laptop and we want to start our unix machine but its expansive for department because we have to buy a license for the whole departmentso, can you make any recommendations. If this particular software is not good enough  you wouldnt switch to it  what is a good cheap alternative? 
> 
> Thank you very much 
> 
> Aleksandra> 
> 
-- 
Jozsef Csontos, Ph.D.

(jozsefcsontos_at_creighton.edu)
Department of Biomedical Sciences
Creighton University,
Omaha, NE