From chemistry-request@ccl.net Sat Jun 18 14:31:33 2005 Received: from sys13.mail.msu.edu (sys13.mail.msu.edu [35.9.75.113]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5IIVSj3001438 for ; Sat, 18 Jun 2005 14:31:28 -0400 Received: from pcp09766030pcs.aubrnh01.mi.comcast.net ([68.61.48.58] helo=HOME) by sys13.mail.msu.edu with esmtpsa (Exim 4.44 #1) (TLSv1:RC4-MD5:128) id 1Djh9U-0008GJ-QL for chemistry :a: ccl.net; Sat, 18 Jun 2005 13:30:40 -0400 Message-ID: <003301c5742b$71064820$3a303d44@HOME> From: "Ninad Sathaye" To: Subject: CCL: Molecular actuators in a molecular file format Date: Sat, 18 Jun 2005 13:30:37 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-Virus: None found by Clam AV X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hello CCLers, I'm searching for data files (any popular molecular file format...e.g.' .pdb') representing 'molecular actuators'. I am particularly looking for the following structures: Tetra[2,3-thienylene], poly-calix[4] arene biothiophene and linear rotaxane dimer (Sauvage et. al). etc. Does any one happen to have such structures as a molecular data file (and would like to share those with me) ? Thanks, -Ninad == Ninad Sathaye Nano-Thermal Engineering Lab. Dept. of Mechanical Engg. Michigan State University Cell: 517-303-0986 www.egr.msu.edu/~sathayen From chemistry-request@ccl.net Sat Jun 18 14:10:18 2005 Received: from sys13.mail.msu.edu (sys13.mail.msu.edu [35.9.75.113]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5IIABei030965 for ; Sat, 18 Jun 2005 14:10:11 -0400 Received: from pcp09766030pcs.aubrnh01.mi.comcast.net ([68.61.48.58] helo=HOME) by sys13.mail.msu.edu with esmtpsa (Exim 4.44 #1) (TLSv1:RC4-MD5:128) id 1DjgwY-0003vO-DL for chemistry{at}ccl.net; Sat, 18 Jun 2005 13:17:18 -0400 Message-ID: <001201c57429$92c321b0$3a303d44@HOME> From: "Ninad Sathaye" To: Subject: Molecular actuators in a molecular file format Date: Sat, 18 Jun 2005 13:17:14 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-Virus: None found by Clam AV X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hello CCLers, I'm searching for data files (any popular molecular file format...e.g.' .pdb') representing 'molecular actuators'. I am particularly looking for the following structures: Tetra[2,3-thienylene], poly-calix[4] arene biothiophene and linear rotaxane dimer (Sauvage et. al). etc. Does any one happen to have such structures as a molecular data file (and would like to share those with me) ? Thanks, -Ninad == Ninad Sathaye Nano-Thermal Engineering Lab. Dept. of Mechanical Engg. Michigan State University Cell: 517-303-0986 www.egr.msu.edu/~sathayen From chemistry-request@ccl.net Sat Jun 18 17:37:21 2005 Received: from crux.stmarys.ca (crux.smu.ca [140.184.21.12]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5ILbGif017306 for ; Sat, 18 Jun 2005 17:37:16 -0400 Received: from crux (crux [140.184.21.12]) by crux.stmarys.ca (8.12.10/8.12.10) with ESMTP id j5IKtcxA021872 for ; Sat, 18 Jun 2005 17:55:38 -0300 (ADT) Date: Sat, 18 Jun 2005 17:55:37 -0300 (ADT) From: Cory Pye X-X-Sender: cpye@crux To: chemistry (a) ccl.net Subject: Re: CCL:Force Constants In-Reply-To: <755a1e3b050617142875d94e96 (a) mail.gmail.com> Message-ID: References: <755a1e3b050617142875d94e96 (a) mail.gmail.com> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hello Pradyumna, I would make sure that the definition of the coordinate is correct, and whether a mass weighted coordinate is (implicitly) being used. -Cory On Fri, 17 Jun 2005, Pradyumna Shaakuntal Singh wrote: > Hi, > > I'm trying to compute the force constant for the superoxide ion (O2-) > using MP2/6-31G*. using Gaussian 03. The value I get after running a > frequency calculation is 11.03 mDyne/A. This converts to 68.9 eV/A^2. > The experimental value (using spectroscopic constants) is about 37.8 > eV/A^2. Clealy, I am quite off the mark. I suspect I am not > interpreting the gaussian results correctly. Could anyone throw some > light on whether I'm doign something wrong, and if so, what ? Any > help is will be appreciated. > > Thanks, > Pradyumna > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY (a) ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST (a) ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your is mail bouncing from ccl.net domain due to spam filters, please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > ************* ! Dr. Cory C. Pye ***************** ! Associate Professor *** ** ** ** ! Theoretical and Computational Chemistry ** * **** ! Department of Chemistry, Saint Mary's University ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 ** * * ! cpye (a) crux.stmarys.ca http://apwww.stmarys.ca/~cpye *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 ***************** ! ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans)