From chemistry-request@ccl.net Sat Oct 30 08:45:53 2004 Received: from web53708.mail.yahoo.com (web53708.mail.yahoo.com [206.190.37.29]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i9UDjqgx027319 for ; Sat, 30 Oct 2004 08:45:52 -0500 Message-ID: <20041030135841.18594.qmail/at/web53708.mail.yahoo.com> Received: from [68.192.180.204] by web53708.mail.yahoo.com via HTTP; Sat, 30 Oct 2004 06:58:41 PDT Date: Sat, 30 Oct 2004 06:58:41 -0700 (PDT) From: Wendy Cornell Subject: CCL: Spring 2005 ACS in San Diego -- Nov 5 is deadline for COMP abstracts To: CHEMISTRY/at/ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1763830116-1099144721=:17747" X-Spam-Status: No, hits=6.7 required=7.5 tests=HTML_20_30,HTML_MESSAGE, MK_BAD_HTML_04,MK_YAHOO_REDIR_01,RCVD_IN_DYNABLOCK,RCVD_IN_NJABL, RCVD_IN_NJABL_DIALUP,RCVD_IN_SORBS,WLS_URI_OPT_150 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --0-1763830116-1099144721=:17747 Content-Type: text/plain; charset=us-ascii Dear Colleagues, November 5 is the deadline for submitting abstracts to the ACS COMP Division for the Spring 2005 National Meeting in San Diego. This includes both poster and oral presentations. http://oasys.acs.org/acs/229nm/comp/papers/index.cgi Regards, -Wendy Wendy Cornell Merck & Co, Inc Program Chair COMP Division American Chemical Society --------------------------------- Do you Yahoo!? Yahoo! Mail Address AutoComplete - You start. We finish. --0-1763830116-1099144721=:17747 Content-Type: text/html; charset=us-ascii
Dear Colleagues,
 
November 5 is the deadline for submitting abstracts to the ACS COMP Division for the Spring 2005 National Meeting in San Diego.  This includes both poster and oral presentations.  http://oasys.acs.org/acs/229nm/comp/papers/index.cgi
 
Regards,
-Wendy
 
Wendy Cornell
Merck & Co, Inc
Program Chair
COMP Division
American Chemical Society 
 

Do you Yahoo!?
Yahoo! Mail Address AutoComplete - You start. We finish. --0-1763830116-1099144721=:17747-- From chemistry-request@ccl.net Sat Oct 30 01:49:48 2004 Received: from mb2i1.ns.pitt.edu (mb2i1.ns.pitt.edu [136.142.11.140]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9U6nkgx008908 for ; Sat, 30 Oct 2004 01:49:47 -0500 Received: from [127.0.0.1] ([136.142.109.16]) by pitt.edu (PMDF V5.2-32 #41462) with ESMTP id <01LGMLAFDO30003ZCQ/at/mb2i1.ns.pitt.edu> for chemistry/at/ccl.net; Sat, 30 Oct 2004 03:01:35 EDT Date: Sat, 30 Oct 2004 03:01:28 -0400 From: Kadir Diri Subject: Re: CCL:Gaussian Quadruple output question In-reply-to: To: deyulu Cc: chemistry/at/ccl.net Message-id: <41833C48.3000805/at/visual1.chem.pitt.edu> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1; format=flowed Content-transfer-encoding: 7bit User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.2) Gecko/20040803 X-Accept-Language: en-us, en, tr References: <5.2.1.1.0.20041007115435.034b58b0/at/pop.mater.unimib.it> X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi Deyu, the Mulliken charges concept is only an approximation which often fails miserably especially if you use a basis set including diffuse functions. Atomic charge is not an observable property in quantum mechanics. The dipole moment in electronic structure codes is calculated from the wavefunction, not by fitting charges. You can ask some programs to reproduce the dipole moment by fitting charges though. kadir deyulu wrote: > Dear CCLers; > I have a question about Gaussian 03 Quadruple output. > I have a neutral molecule carrying zero dipole. After a single point > calculation, Gaussain outputs a Quadrupole moment and a Traceless > Quadrupole moment. I used the input coordinates and Mulliken atomic > charges to calculate the the Traceless Quadrupole moment, but they > don't agree with the numbers in the output. Depending on the system, > the two could be different by a factor of 2. > Do you know whether Guassian uses Mulliken charges to calculate > dipole and quadruple? What may cause such a difference? > > Thanks > Deyu > > ************************************************************** > > Deyu Lu > > Tel: 217-367-7102(h), 217-244-8946(O) > Office: 3111, Beckman Institute, UIUC > Address: 2118 S. Orchard St., Apt. 203, Urbana, IL, 61801 > > ************************************************************** > > > -= 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/at/ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST/at/ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow/at/nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > >