From chemistry-request@server.ccl.net Fri Dec 18 09:09:27 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA05276 for ; Fri, 18 Dec 1998 09:09:27 -0500 Received: from crab.rutgers.edu (crab.rutgers.edu [165.230.211.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA25509 Fri, 18 Dec 1998 09:06:20 -0500 (EST) Received: from galway.rutgers.edu (galway.Rutgers.EDU [128.6.122.70]) by crab.rutgers.edu (8.9.1a/8.9.1) with SMTP id JAA14813; Fri, 18 Dec 1998 09:06:20 -0500 (EST) Received: from camden.rutgers.edu (localhost [127.0.0.1]) by galway.rutgers.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id JAA14184; Fri, 18 Dec 1998 09:10:38 -0500 Sender: burke@clam.Rutgers.EDU Message-ID: <367A625D.4E076E9@camden.rutgers.edu> Date: Fri, 18 Dec 1998 09:10:38 -0500 From: "Luke A. Burke" X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX64 6.4 IP30) MIME-Version: 1.0 To: "Andruski, Stephen W." CC: "'CCL'" Subject: Re: CCL:visualization package References: <80F79FF3ECD6D1119D9000805FCC602A0D8730@Ntsvexch> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-Transfer-Encoding: 7bit Andruski, Stephen W. wrote: > Shaqil asked: > >>Hi ccl'ers, > >>Does anyone know of a free or relatively cheap interactive > >>visualisation package to enable crystallographic coordinates with > >>thermal parameters (to form ellipsoids) to be read. I'd be most > >>grateful for any information. > >>Many thanks > I have found the program series 'Oscail' (meaning 'to open' in Irish) to be a highly useful and easy to use crystallographic package. I think it will do what you're asking and more. http://www.nuigalway.ie/cryst/software.htm From chemistry-request@server.ccl.net Fri Dec 18 11:22:52 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA05443 for ; Fri, 18 Dec 1998 11:22:51 -0500 Received: from toronto.acdlabs.com (root@toronto.acdlabs.com [207.176.233.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA27633 Fri, 18 Dec 1998 11:19:44 -0500 (EST) Received: from hoffmann.acdlabs.com (catherine.acdlabs.com [207.176.233.29]) by toronto.acdlabs.com (8.9.0/8.9.0) with ESMTP id LAA29987 for ; Fri, 18 Dec 1998 11:19:46 -0500 (EST) Message-ID: <016801be2aa2$44050200$1de9b0cf@hoffmann.acdlabs.com> From: "Catherine Commins" To: Subject: New Positions of Employment Available Now! Date: Fri, 18 Dec 1998 11:20:02 -0500 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 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Establish a Career with Advanced Chemistry Development, Inc. New Positions of Employment Available Now! Technical Sales Position Technical Support & Writing Please check out our "Job Opportunities" at http://www.acdlabs.com/employment.html __________________________ Catherine Commins General Manager Advanced Chemistry Development, Inc. 133 Richmond Street West, Suite 605 Toronto, Ontario M5H 2L3, Canada Phone: (416) 368 3435 Facsimile: (416) 368 5596 US & Canada: (800) 304 3988 E-mail: catherine@acdlabs.com Web Site: www.acdlabs.com From chemistry-request@server.ccl.net Fri Dec 18 14:16:37 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA06068 for ; Fri, 18 Dec 1998 14:16:37 -0500 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA28534; Fri, 18 Dec 1998 14:13:09 -0500 (EST) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.9.1/8.9.1) with SMTP id UAA13072; Fri, 18 Dec 1998 20:08:51 +0100 (CET) Date: Fri, 18 Dec 1998 20:08:51 +0100 (CET) From: Arvydas Tamulis To: gwaltney@qtp.ufl.edu, cramer@maroon.tc.umn.edu, ck@ws2.theochem.uni-hannover.de, husuter@cscs.ch, frj@dou.dk, acp37@rs1.rrz.uni-koeln.de, CHEMISTRY@www.ccl.net, CHEMISTRY-REQUEST@www.ccl.net, MAILSERV@www.ccl.net Subject: Re: Fluorescence emission spectra calculations In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="0-1271760611-914008131=:12526" This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. Send mail to mime@docserver.cac.washington.edu for more info. --0-1271760611-914008131=:12526 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, As I have wrote you a week ago I have made attempts to calculate ground state and lowest excited state total energies and spectra of stilbene molecule: H / phenyl ring-C \\ C-phenyl ring / H I have calculated by using ZINDO programe in the HyperChem 5.02 package using my optimised HF/6-311G ground state geometry. In order to find the lowest total energies I have rotated the fragment: \\ C-phenyl ring / H arround the C=C bond by 45, 90, 135 and 180 degrees. For my great suprise the conformation with rotated 90 degrees (see attached picture in file stilb90.bmp) possesses the lowest total energy in the ground (lowest) state while the Next Lowest-State (lowest excited state) total energy is lowest then fragment rotated approximatelly by 45 degrees (see attached picture stilb45.bmp)! The file STILB.ZIP is compressed by PKZIP software and contains two above mentioned *.bmp files. Maybe you can explane this phenomenon? Do it is the same then measure experimentally stilbene rotation? According the calculations the maximal values of oscilator strengths are in different wavelenghts when rotate stilbene: 334.8 nm (45 degrees rotation), 251.4 nm (90 degrees) and 241.7 nm (135 degrees). Maybe you can explane this shift? Thanking your in advance. With best regards. Yours sincerely, Arvydas Tamulis Doctor of Natural Sciences, senior research fellow Institute of Theoretical Physics and Astronomy, Theoretical Molecular Electronics Research Group, A. Gostauto 12, Vilnius 2600, Lithuania e-mail: TAMULIS@ITPA.lt; WEBsite: http://www.itpa.lt/~tamulis/ fax: +(370-2)-225361 or +(370-2)-224694 Phone: +(370-2)-620861 Home address: Didlaukio 27-40, Vilnius 2057, Lithuania Phone: +(370-2)-778743 --0-1271760611-914008131=:12526 Content-Type: APPLICATION/ZIP; name="STILBXX.ZIP" Content-Transfer-Encoding: BASE64 Content-ID: Content-Description: UEsDBBQAAAAIAJmWkiUlgVjsBRcAAPZXAAALAAAAU1RJTEI0NS5CTVDtXMvT HEVyr57qd8/XPfP1vGe+me9rsBALDgfhMI7w0XeffPC/woULJy5EWEI8tCzL WoAQL70QYQErFrRe87DXLLtr3sKs8QNjr22MvUH4gjOzqruqq6t7PnHwiZkY SdNdmVmVVV35y1/l6A//6Dd/wuh1u8vYUfj7Zw5jD8HHYSF8GHvlj5l6OeLz 9ddfV5877riD3Xnnneyuu+5id999N7vnnnvY8ePH2YMPPsgefvhhdurUKXbm zBn27LPPsosXL7LLly+zK1eusKtXr7LXX3+dnTx5kj3yyCPs9OnT1ObSpUvs pZdeYq+++irdf+utt9g777zDrl27xj799FP2+eefsy+++IJ99dVXZP/b17ev b1//v6+vi7eLb/rnZ4WT/zP8/WmR5H8Pf/+qyPJP4O+/K6Kcj/iYj5z8Y/j+ cRHAd2fijIOJA9euwbVrcI0NRuPxZDqZTmfwnk7G+Udw56PCz3sjPnGm7syZ O/DhM8ank5x9CHc/LDy464ydSW/am/F5sGDufDYbfaDuwR0+cxYgt3CW3qI3 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