From owner-chemistry@ccl.net Tue Jan 30 04:45:01 2007 From: "Heribert Reis hreis:eie.gr" To: CCL Subject: CCL: Cartesian to Spherical Harmonics inter-conversion? Message-Id: <-33470-070129062618-26723-Jn78GjSk6F6u7fxt8xgXig/./server.ccl.net> X-Original-From: Heribert Reis Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 29 Jan 2007 12:55:38 +0200 MIME-Version: 1.0 Sent to CCL by: Heribert Reis [hreis]~[eie.gr] For those who have no access to the book mentioned by Trond Saue, there is also a paper by (I believe) Price, Stone an Alderton in (I believe) Mol. Phys. 52, 987, which gives a general formula for the conversion. If the cite is incorrect and you are interested, let me know and I will dig out the correct one. Heribert Reis >Sent to CCL by: Trond Saue [tsaue _ chimie.u-strasbg.fr] > >The book "Molecular Electronic Structure Theory", by Trygve Helgaker, Poul >Jørgensen and Jeppe Olsen gives formulas to any order. > Best regards, > Trond Saue > > > From owner-chemistry@ccl.net Tue Jan 30 09:03:01 2007 From: "Arvydas Tamulis tamulis=-=mserv.itpa.lt" To: CCL Subject: CCL: Photoelectron migration Message-Id: <-33471-070130090032-25761-Wa8VJlb3i0HUp2eTGhMz5A:-:server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Tue, 30 Jan 2007 15:59:49 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis-,-mserv.itpa.lt] Dear Colleagues, Would you please to advise me how to calculate quantum mechanically photoelectron migration from one electron acceptor molecule to another? My question is formulated in more details in my website: http://www.itpa.lt/~tamulis/ and press to the button: Photoelectron migration With best regards, Arvydas Tamulis From owner-chemistry@ccl.net Tue Jan 30 09:38:00 2007 From: "errol lewars elewars(!)trentu.ca" To: CCL Subject: CCL:G: g03:TD-DFT Message-Id: <-33472-070129155056-23906-hzCUM/j4bSjDwyhwPGmofA/./server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 29 Jan 2007 15:48:49 -0500 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars^-^trentu.ca] 2007 Jan 29 Hello, Try R. E. Stratman, G. E. Scuseria, M. J. Frisch, J Chem Phys, 1998, 109, 8218 K. B. Wiberg, R. E. Stratman, M. J. Frisch, Chem Phys Lett, 1998, 297, 60. A sample input is below. E. Lewars -------------- %chk=2006July10_2_TDDFTacyclicC2 %Mem=100000000 %rwf=a,240mw,b,240mw,c,240mw,d,240mw,e,240mw,f,240mw,g,240mw,h,-1 # B3P86/6-311++G** TD=(Singlets,NStates=6) MaxDisk=15360mb TDDFT UV of acyclic N6 using MP2/6-31G* geom (C2, no imag freqs; -327.4715987). 0 1 7 2.678350699 -0.159597791 -0.330181688 7 1.591823531 0.101589651 -0.034129345 7 0.477759359 0.556234123 0.364311032 7 -0.477759359 -0.556234123 0.364311032 7 -1.591823531 -0.101589651 -0.034129345 7 -2.678350699 0.159597791 -0.330181688 ----------------------------- soumya s soumya_samineni%x%rediffmail.com wrote: >Sent to CCL by: "soumya s" [soumya_samineni=-=rediffmail.com] >Dear people, > >Where can I find some good starting material on how to run and analyse TD_DFT results using gaussian03 > >thanks in advance >soumya> > > > > From owner-chemistry@ccl.net Tue Jan 30 12:26:00 2007 From: "Barry Hardy barry.hardy..tiscalinet.ch" To: CCL Subject: CCL: Drug Discovery Workshops in Oxford Message-Id: <-33473-070130090012-25723-ht0dyurEnJR2VyPJHQunJw- -server.ccl.net> X-Original-From: Barry Hardy Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Tue, 30 Jan 2007 13:59:21 +0100 Mime-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy a tiscalinet.ch] We are holding an eCheminfo Drug Discovery Workshop week at the Chemical Research Laboratory, Oxford University the week of 25-29 June 2007. The approach will be hands-on using an IT classroom and a set of workshops led by application scientists using leading drug discovery software packages. Each workshop will be accompanied by practitioner-led discussions of the methods worked on by the group. Topics to be covered: Virtual Screening & Docking; Structure-based Drug Design; Ligand Optimisation & Library Design; Structure Search, Similarity and Property Estimation; Data Mining, Analysis & Visualisation; Integration of Cheminformatics & Bioinformatics Tools & Data; Latest advances in ADME & Predictive Toxicology; Pharmacokinetics & Pharmacodynamics and Physiological-based Simulation. More information: Program & Schedule with Abstracts & Bios: http://www.echeminfo.com/COMTY_training/ Program (as pdf): http://barryhardy.blogs.com/cheminfostream/files/eChemProgramOxford07-v3web.PDF News Updates on Cheminfostream Blog: http://barryhardy.blogs.com/cheminfostream/ If interested, please make your reservation early as the size of the group is limited. best regards Barry Hardy eCheminfo Community of Practice Manager Barry Hardy, PhD Douglas Connect Zeiningen, CH-4314 Switzerland Tel: +41 61 851 0170 From owner-chemistry@ccl.net Tue Jan 30 13:01:00 2007 From: "Tanguy Van Regemorter tanguy.vr#%#yucom.be" To: CCL Subject: CCL: Problem with Freq calculation with large basis set and multi-step job Message-Id: <-33474-070130092124-1380-AYvsoL/LYXZJFtwM9modyA a server.ccl.net> X-Original-From: "Tanguy Van Regemorter" Date: Tue, 30 Jan 2007 09:21:20 -0500 Sent to CCL by: "Tanguy Van Regemorter" [tanguy.vr()yucom.be] Hello everybody, I would like to perform a frequency analysis with a rather large basis set. In order to win time, I am using a multi-steps job where I am optimize first the geometry with a lower basis set then I perform a single point calculation with a large basis set. Unfortunatly, when I try to run the program, I obtain the following error message: "Illegal IType or MSType generated by parse." To run the second step, I am writing that: --link1-- %Chk=CH3 ubmk/6-311+g(3df,2p) Freq SP Guess=Read Geom=AllCheck SCF=Tight Does anybody know what I am doing wrong ? Thank you very much ! Best Regards Tanguy Van Regemorter From owner-chemistry@ccl.net Tue Jan 30 15:55:01 2007 From: "Cheri A McFerrin cmcfer1^lsu.edu" To: CCL Subject: CCL: Problem with Freq calculation with large basis set and multi-step job Message-Id: <-33475-070130144738-11441-/ZbNOpqCyYI5P2UCF4uNiA,,server.ccl.net> X-Original-From: Cheri A McFerrin Content-type: text/plain; charset=US-ASCII Date: Tue, 30 Jan 2007 13:16:37 -0600 MIME-Version: 1.0 Sent to CCL by: Cheri A McFerrin [cmcfer1 : lsu.edu] tanguy 1. put a # sign before u in ubmk. 2. remove SP, it's not necessary. 3. remove scf=tight, this is only for optimizations. 4. try it again. cheri "Tanguy Van Regemorter tanguy.vr#%#yucom.be" ^ccl.net on 01/30/2007 08:21:20 Please respond to "CCL Subscribers" Sent by: owner-chemistry^ccl.net To: "McFerrin, Cheri Ann " cc: Subject: CCL: Problem with Freq calculation with large basis set and multi-step job Sent to CCL by: "Tanguy Van Regemorter" [tanguy.vr()yucom.be] Hello everybody, I would like to perform a frequency analysis with a rather large basis set. In order to win time, I am using a multi-steps job where I am optimize first the geometry with a lower basis set then I perform a single point calculation with a large basis set. Unfortunatly, when I try to run the program, I obtain the following error message: "Illegal IType or MSType generated by parse." To run the second step, I am writing that: --link1-- %Chk=CH3 ubmk/6-311+g(3df,2p) Freq SP Guess=Read Geom=AllCheck SCF=Tight Does anybody know what I am doing wrong ? Thank you very much ! Best Regards Tanguy Van Regemorterhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jan 30 16:31:01 2007 From: "Max B Koentopp koentopp++rutgers.edu" To: CCL Subject: CCL: iDFT 07 - First Annual DFT School at Irvine, March 31 - April 1, 2007 Message-Id: <-33476-070130142725-9532-l3HXqVfz85jSYuyRUniL6g^server.ccl.net> X-Original-From: "Max B Koentopp" Date: Tue, 30 Jan 2007 14:27:21 -0500 Sent to CCL by: "Max B Koentopp" [koentopp**rutgers.edu] iDFT 07 First Annual DFT meeting at Irvine Mini-School and Workshop March 31 - April 1, 2007 Laguna Beach, CA Organizers: Max Koentopp (Rutgers), Kieron Burke (UC Irvine) UC Irvine will be holding its first DFT meeting in chemistry and physics. The meeting will take place on two weekend days. The first day is an intensive mini-school, while the second is a workshop, at which experts in the field present some of their latest research. The meeting is designed to enable intensive and fruitful interactions between students and experts. Primary focus of the school on Saturday is to give a thorough theoretical background on Density Functional theory (lectures: Kieron Burke, UC Irvine) as well as to provide practical examples on the proper use of a modern and fast Density Functional Code (TURBOMOLE, lectures: Fillip Furche, University of Karlsruhe). Because of the short time, there will be no hands-on component. The Sunday workshop will focus on new developments in and applications of Density Functional Theory in Chemistry and Physics. The areas of application of Density Functional Theory are very broad and the workshop will provide a sampling of the various fields of applications and current research questions. The workshop talks will be semi-pedagogical. For further information, and to register, please visit http://chem.ps.uci.edu/~kieron/idft07/ There is no fee, but participants must cover their own expenses. The registration deadline is Feb 25, 2007. Invited speakers: * John Perdew, Tulane University.* * Shaul Mukamel, UC Irvine.* * Bernie Kirtman, UC Santa Barbara.* * Filipp Furche, University of Karlsruhe.* * Max di Ventra, UC San Diego.* * Nicola Spaldin, UC Santa Barbara.* * Meta van Faassen, Rutgers University.* * Bob Cave, Harvey Mudd College.* * Stefano Sanvito, Trinity College, Dublin. (*) = confirmed. From owner-chemistry@ccl.net Tue Jan 30 22:41:00 2007 From: "Mike Towler mike_towler]![postmaster.co.uk" To: CCL Subject: CCL: QMC Workshop, Tuscany, July 2007 Message-Id: <-33477-070130201322-9643-AIUdNvfTpuj4Z1ZVYv+mZA-#-server.ccl.net> X-Original-From: "Mike Towler" Date: Tue, 30 Jan 2007 20:13:18 -0500 Sent to CCL by: "Mike Towler" [mike_towler,,postmaster.co.uk] WORKSHOP ANNOUNCEMENT "Quantum Monte Carlo in the Apuan Alps III" =========================================== Sat 21st - Sat 28th July 2007 The Towler Institute, 22 via del Collegio, Vallico Sotto, Tuscany, Italy http://www.tcm.phy.cam.ac.uk/~mdt26/tti/tti.html HI-RES POSTER FOR THE WORKSHOP AVAILABLE HERE: http://www.tcm.phy.cam.ac.uk/~mdt26/tti/qmcitaa_07/tti.jpg Continuing the tradition of alternative and very informal meetings at this venue, the Cambridge University Theory of Condensed Matter group is organizing a third International Workshop to discuss the development and application of the continuum quantum Monte Carlo method in condensed matter physics and quantum chemistry. The conference will take place in our 16th Century monastery in the high mountain village of Vallico Sotto (in the Tuscan Apuan Alps near the beautiful Italian city of Lucca). The normal format for these events involves formal presentations being restricted to the mornings, with the afternoons and evenings left free for relaxed discussion whilst participating in mountain walks and other healthy outdoor activities. This year's conference will involve up to 30 people, all accommodated on site. Given the limited space most speakers will be specifically invited, but anybody who feels they have something to contribute and wishes to attend the event is very welcome to contact Mike Towler (mdt26 at cam.ac.uk) for further details. Confirmed speakers : Richard Needs, Lubos Mitas, Neil Drummond, Pablo Lopez Rios, Alexander Badinski, Mike Towler, Matthew Foulkes A PRELIMINARY PROGRAM, AND DETAILS AND PHOTOS FROM PREVIOUS WORKSHOPS ARE ACCESSIBLE ON THE TTI WEB PAGE - CLICK THE 'PUBLIC EVENTS' LINK. TTI CURRENTLY TAKING BOOKINGS FOR THE HOSTING OF CONFERENCES, SCHOOLS AND GROUP MEETINGS IN EASTER/SUMMER 2007. Enquiries to mdt26 at cam.ac.uk . PS: Following suggestions from previous guests, the monastery's chapel will this year be the venue for a new venture : the 'TTI amateur evening concerts'. Participants with musical skills are encouraged to 'dust off their instruments' and take part. Anyone willing to donate a grand piano so that rising opera star Antonio Badinski can be properly accompanied please contact the management, as should anyone with ideas about how to get it up the mountain.