From owner-chemistry@ccl.net Sun Nov 12 08:51:00 2006
From: "silviu polosan Spol68^yahoo.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: assignement
Message-Id: <-33006-061112073608-23150-ISmGu4jlZYbxv+m8EApnPg++server.ccl.net>
X-Original-From: "silviu  polosan" <Spol68^^yahoo.com>
Date: Sun, 12 Nov 2006 07:11:13 -0500


Sent to CCL by: "silviu  polosan" [Spol68:_:yahoo.com]
Hello friends,

I just finished a TD-DFT calculation of one molecule and, may be it is a silly question, how can I assign the orbitals which gives transitions with the atoms from molecule, actually the number of each orbital?

Thanks a lot.


From owner-chemistry@ccl.net Sun Nov 12 16:25:01 2006
From: "Igor Filippov Contr igorf ~ helix.nih.gov" <owner-chemistry\a/server.ccl.net>
To: CCL
Subject: CCL: Chemical Structure Portal on the Web.
Message-Id: <-33007-061112132737-15913-jVWJv+MbWzSFSRqCVQK7DQ\a/server.ccl.net>
X-Original-From: "Igor Filippov [Contr]" <igorf*helix.nih.gov>
Content-Transfer-Encoding: 7bit
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Date: Sun, 12 Nov 2006 12:12:08 -0500
Mime-Version: 1.0


Sent to CCL by: "Igor Filippov [Contr]" [igorf##helix.nih.gov]
On Fri, 2006-11-10 at 11:57, William Shirley bill,emolecules.com wrote:
> Sent to CCL by: "William  Shirley" [bill()emolecules.com]
> 
> Find chemical structures on the web using the www.eMolecules.com web site.
>  
> eMolecules continues to have the largest structure searchable compound database on the web.

eMolecules.com according to the website has 16.4 million "sources" - how
many of them are unique structures ? By what measure is eMolecules "the
largest compound database" ?


Just curious,
Igor