From chemistry-request@ccl.net Fri May 20 13:54:40 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4KHses7005861 for ; Fri, 20 May 2005 13:54:40 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j4KHses0005860 for chemistry !=! ccl.net; Fri, 20 May 2005 13:54:40 -0400 Date: Fri, 20 May 2005 13:54:40 -0400 Message-Id: <200505201754.j4KHses0005860 !=! server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request !=! ccl.net using -f From: "Bin, , Shan" To: chemistry !=! ccl.net X-Web-Message-Number: 050520135343-5792 Subject: W:Does Gaussian write external Field to the cube file? X-Spam-Status: No, score=-1.7 required=5.0 tests=ALL_TRUSTED, FORGED_HOTMAIL_RCVD2 autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear CCLers, I have a question on using Gaussian98 in getting the electrostatic potential. I wanted to calculate a molecule under external electric field for field emission. In the input file, I have specified something like the following: %chk=field200charge.chk b3lyp/6-31G(d) Charge Field=z-200 Nosymm After the calculation, I got the checkpoint file. And I have used cubegen utility to get the electrostatic potential. cubegen 0 Potential=scf But when I plot out the electrostatic potential, However, I found the potential outside the molecule is essentially flat. But since I have specified a field, there should be finite gradient in the potential! So I am wondering what potential G98 outputs? Does it include the external field? And does it include the field from the Charge I put?(I have also specified a fixed charge near the molecule) Could anyone give me an answer on this question. If the above two contributions to the potential is not written out when I use cubegen, can I just manually add the potential arising from the external field and the charge to the scf potential to get the final full potential? If it is doable, How does Gaussian98 defines the zero of the external field. Thanks. best Bin From chemistry-request@ccl.net Fri May 20 14:35:02 2005 Received: from mail7.uno.edu (mail7.uno.edu [137.30.97.100]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4KIYwem008397 for ; Fri, 20 May 2005 14:34:59 -0400 Received: from mail5.uno.edu ([137.30.97.209]) by mail7.uno.edu with Microsoft SMTPSVC(6.0.3790.211); Fri, 20 May 2005 12:54:44 -0500 X-MimeOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Subject: Question Date: Fri, 20 May 2005 12:54:45 -0500 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Question Thread-Index: AcVdZQIFdqxhAraISkudprDLTAQ/9A== From: "Peter A Politzer" To: X-OriginalArrivalTime: 20 May 2005 17:54:44.0941 (UTC) FILETIME=[0192DFD0:01C55D65] X-Spam-Status: No, score=1.2 required=5.0 tests=HTML_60_70,HTML_MESSAGE, MIME_HTML_ONLY autolearn=no version=3.0.3 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net

Members of CCL:

=0A=

I would appreciate it if anyone could = direct me to =0A= work that has been done dealing with simulations of the movements = of =0A= nanoparticles under an external force, through a viscous =0A= fiber-containing fluid. Thanks very much.

=0A=

Peter = Politzer

From chemistry-request@ccl.net Fri May 20 20:38:28 2005 Received: from ion.chem.utk.edu (ion.chem.utk.edu [160.36.200.90]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4L0cNPw026220 for ; Fri, 20 May 2005 20:38:24 -0400 Received: from localhost ([127.0.0.1] helo=ion.chem.utk.edu) by ion.chem.utk.edu with esmtp (Exim 4.32) id 1DZI0N-0000sM-H1 for chemistry/at/ccl.net; Fri, 20 May 2005 20:38:15 -0400 Received: from 66.32.83.36 (SquirrelMail authenticated user setca) by ion.chem.utk.edu with HTTP; Fri, 20 May 2005 20:38:15 -0400 (EDT) Message-ID: <34902.66.32.83.36.1116635895.squirrel/at/ion.chem.utk.edu> Date: Fri, 20 May 2005 20:38:15 -0400 (EDT) Subject: CCL: SETCA 2005 -- June 17-19 From: "SETCA 2005" To: chemistry/at/ccl.net Reply-To: setca/at/ion.chem.utk.edu User-Agent: SquirrelMail/1.4.4 MIME-Version: 1.0 Content-Type: text/plain;charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) Importance: Normal 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 The 34th meeting of the Southeast Theoretical Chemistry Association is just one month away! SETCA 2005 will take place in Knoxville, TN on June 17-19, 2005. More details can be found on the Web at http://www.chem.utk.edu/SETCA/ Deadline for hotel reservations is June 1, 2005. We look forward to seeing you in Knoxville this summer! -- Robert Harrison and Robert Hinde Co-Chairs, SETCA 2005 http://www.chem.utk.edu/SETCA/ e-mail setca/at/mail.chem.utk.edu or FAX 865-974-3454 -- Robert Harrison and Robert Hinde Co-Chairs, SETCA 2005 http://www.chem.utk.edu/SETCA/ e-mail setca/at/mail.chem.utk.edu or FAX 865-974-3454 From chemistry-request@ccl.net Fri May 20 17:22:22 2005 Received: from mta1.appstate.edu (mailhub.appstate.edu [152.10.1.150]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4KLMH9C018015 for ; Fri, 20 May 2005 17:22:18 -0400 Received: from ws2.appstate.edu (ws2.appstate.edu [152.10.1.41]) by mta1.appstate.edu (8.12.11/8.12.11) with ESMTP id j4KKMHiU000934 for ; Fri, 20 May 2005 16:22:18 -0400 Received: from pople.appstate.edu (willsd-1.chem.appstate.edu [152.10.116.55]) by appstate.edu (PMDF V6.2-1x5 #30887) with ESMTP id <01LOHK2AVI7SBCB15V ## appstate.edu> for CHEMISTRY ## ccl.net; Fri, 20 May 2005 16:20:11 -0400 (EDT) Date: Fri, 20 May 2005 16:22:16 -0400 From: Steve Williams Subject: CCL: TD-DFT singlets vs triplets intensity To: CHEMISTRY ## ccl.net Message-id: <6.2.1.2.0.20050520161150.01eaa6b0 ## imap.appstate.edu> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Version 6.2.1.2 Content-type: text/plain; format=flowed; charset=us-ascii X-MailScanner-Information: Please contact the Helpdesk @ 6266 for more information X-MailScanner-ASU-mta1: Found to be clean X-MailScanner-SpamCheck: X-MailScanner-From: willsd ## appstate.edu 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 I have carried out some TD-DFT calculations in G03 on two rather large (about 150 atoms) molecules that each have a single Re atom in the center of the molecule. For each I have 50 singlet and 50 triplet states; the molecular ground state is a singlet (nice sharp NMR spectra). Of course G03 gives oscillator strengths of zero for each triplet excitation, since the calculation does not use spin-orbit effects. With a heavy atom like Re, the spin orbit coupling will be large, and this will likely cause the triplet excitations to contribute to the observed spectrum. I have thought about looking at each of the orbitals involved in each excitation and identifying those that have some contribution from the Re atom. I think the excitations involving these should make some contribution to the absorbance spectrum. Does anyone have any suggestions about how to estimate (even crudely) the oscillator strengths of these excitations? Thanks, Steve Steve Williams A. R. Smith Department of Chemistry Appalachian State University Boone, NC 28608 USA 828-262-2965