From owner-chemistry@ccl.net Sat Dec 26 14:26:01 2009 From: "Taye Beyene Demissie sene3095(-)yahoo.com" To: CCL Subject: CCL:G: XYZ input file Message-Id: <-40966-091226063440-5637-Ptl2tobLuBvaufR1Y79Dhw[#]server.ccl.net> X-Original-From: "Taye Beyene Demissie" Date: Sat, 26 Dec 2009 06:34:35 -0500 Sent to CCL by: "Taye Beyene Demissie" [sene3095() yahoo.com] Hello CCL members? Merry Christmas! I want to generate xyz input file for my molecules which I will use them for calculations on molden, gaussian and PCmodel. How can I generate this xyz coordinate input file? I tried it on molden but it is not working properly and it will not give the correct 3-D orientation. It may be my problem. Thank you for your help in advance. From owner-chemistry@ccl.net Sat Dec 26 15:01:01 2009 From: "yanliangren04 yanliangren04-,-gmail.com" To: CCL Subject: CCL:G: Transition Dipole Moments in g03 Message-Id: <-40967-091225111924-9447-JZAKDZ8elNIlZKjjCP0zdQ[]server.ccl.net> X-Original-From: "yanliangren04" Content-Type: multipart/alternative; boundary="=====003_Dragon165466351682_=====" Date: Fri, 25 Dec 2009 23:11:42 +0800 Mime-Version: 1.0 Sent to CCL by: "yanliangren04" [yanliangren04===gmail.com] This is a multi-part message in MIME format. --=====003_Dragon165466351682_===== Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: 7bit Dear everyone, Actually, for TDDFT or CIS calculation with g03, the following three transition dipole moment can be print: Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 4.5199 -0.9696 0.0695 1.7558 2 -0.3470 -2.1777 0.0501 0.6278 3 -0.5803 -0.1652 -0.1626 0.0508 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.3359 0.0849 -0.0138 0.6507 2 0.0561 0.1772 -0.0081 0.1192 3 0.0502 0.0218 0.0549 0.0205 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.0788 0.3296 2.2557 2 0.3328 -0.1846 0.0557 3 0.3197 -0.1347 0.8372 who can give me some detailed advice that which one is the "Transition Dipole Moment" for one molecules, Thanks very much Best Regards yanliangren04 2009-12-25 --=====003_Dragon165466351682_===== Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: base64 PCFET0NUWVBFIEhUTUwgUFVCTElDICItLy9XM0MvL0RURCBIVE1MIDQuMCBUcmFuc2l0aW9uYWwv L0VOIj4NCjxIVE1MPjxIRUFEPg0KPFNUWUxFIHR5cGU9dGV4dC9jc3M+QGltcG9ydCB1cmwoIEM6 XERvY3VtZW50cyBhbmQgU2V0dGluZ3NcZ3VvXExvY2FsIFNldHRpbmdzXFRlbXBvcmFyeSBJbnRl cm5ldCBGaWxlc1xzY3JvbGxiYXIuY3NzICk7DQo8L1NUWUxFPg0KDQo8TUVUQSBodHRwLWVxdWl2 PUNvbnRlbnQtVHlwZSBjb250ZW50PSJ0ZXh0L2h0bWw7IGNoYXJzZXQ9R0IyMzEyIj4NCjxNRVRB IGNvbnRlbnQ9Ik1TSFRNTCA2LjAwLjI5MDAuMzY0MCIgbmFtZT1HRU5FUkFUT1I+DQo8U1RZTEU+ 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PC9IVE1MPg0K --=====003_Dragon165466351682_=====-- From owner-chemistry@ccl.net Sat Dec 26 22:32:00 2009 From: "Yves Wang yves.wang[-]duke.edu" To: CCL Subject: CCL:G: XYZ input file Message-Id: <-40968-091226160828-17463-G2a39anfKjDUeqjnOtizCQ__server.ccl.net> X-Original-From: Yves Wang Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 26 Dec 2009 15:38:03 -0500 MIME-Version: 1.0 Sent to CCL by: Yves Wang [yves.wang%%duke.edu] Taye Beyene Demissie sene3095(-)yahoo.com wrote: > Sent to CCL by: "Taye Beyene Demissie" [sene3095() yahoo.com] > Hello CCL members? Merry Christmas! > I want to generate xyz input file for my molecules which I will use them for calculations on molden, gaussian and PCmodel. How can I generate this xyz coordinate input file? I tried it on molden but it is not working properly and it will not give the correct 3-D orientation. It may be my problem. > Thank you for your help in advance. what file format did you use to generate XYZ from? -- Yi(Yves) Wang Department of Biochemistry Structural Biology & Biophysics Program Duke University BS: University of Science and Technology of China School of Life Sciences, National Laboratory for Physical Sciences at Microscale Tel: +1-919-236-3307 (Cell) +1-919-684-0235 (Lab 1) +1-919-660-1634 (Lab 2) Office: A20 LSRC / 5301 FFSC E-Mail: yves.wang^-^duke.edu Mail: Box 90317, Chemistry Department