From owner-chemistry- at -ccl.net Thu Nov 3 17:21:00 2011 From: "Sanjay Bharathwaj computationalchemist{:}gmail.com" To: CCL Subject: CCL: Manual Work out Message-Id: <-45819-111103171606-5084-6lv08iB4xBHOXr6e1xueBw*o*server.ccl.net> X-Original-From: Sanjay Bharathwaj Content-Type: multipart/alternative; boundary=14dae9340bfd4b5f0404b0db188c Date: Thu, 3 Nov 2011 22:15:58 +0100 MIME-Version: 1.0 Sent to CCL by: Sanjay Bharathwaj [computationalchemist-,-gmail.com] --14dae9340bfd4b5f0404b0db188c Content-Type: text/plain; charset=ISO-8859-1 Dear Folks, I am very new to computational chemistry, and i am interested to know, how the programme works. For example, consider a simple H2 molecule. I wish to work this geometry optimization in a blackboard and compare my result with the computer obtained results. In this regard, i wanted to ask you if any one of you have done this as a tutorial, and so, would you mind sharing it with me please. Best regards, Sanjay -- Regards, Dr. Sanjay Bharathwaj Kumar, Dharmendra Institute of Technology, India. --14dae9340bfd4b5f0404b0db188c Content-Type: text/html; charset=ISO-8859-1 Dear Folks,

I am very new to computational chemistry,
and i am interested to know, how the programme works.

For example, consider a simple H2 molecule.

I wish to work this geometry optimization
in a blackboard and compare my
result with the computer obtained results.

In this regard, i wanted to ask you if any one of you
have done this as a tutorial, and so, would you mind
sharing it with me please.

Best regards,
Sanjay




--
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,
India.
--14dae9340bfd4b5f0404b0db188c--