From owner-chemistry@ccl.net Tue Oct 14 07:33:00 2014 From: "Luca Frediani luca.frediani~~uit.no" To: CCL Subject: CCL: http://www.ctcc.no/events/conferences/2015/numeric-conference/ Message-Id: <-50580-141014063907-625-vueSy5omOMm+kxWkDuz6Wg^server.ccl.net> X-Original-From: "Luca Frediani" Date: Tue, 14 Oct 2014 06:39:06 -0400 Sent to CCL by: "Luca Frediani" [luca.frediani_._uit.no] Dear collegue, (please forward to other potentially interested researchers) the deadline for registration to the NMQC Conference (October 31st) is approaching! the conference is dedicated to Real-Space Numerical Methods in Quantum Chemistry and will take place from the 11th to the 15th of January 2015 on bord the Hurtigruten ship MS Midnattsol from Troms to Kirkenes and back (Norway). Conference web site: http://www.ctcc.no/events/conferences/2015/numeric-conference/index.html Real-space numerical methods are mathematically robust, very accurate and well suited for modern, massively parallel computing resources. However, they are still not a mainstream activity in quantum chemistry: their computational overhead, memory footprint and lack of widely available software with standard features are among the challenges that need to be overcome. The goal of NMQC is to gather interdisciplinary scientific expertise to promote a fruitful exchange of ideas and spur progress in the development of this field. The venue will consist of 30 oral contributions (6 plenary/6 invited/18 contributed talks) and a poster session. We encourage all participant to submit a contribution either for a talk or a poster presentation. Invited speakers: Xavier Andrade (Harvard University, USA) Thomas L Beck (University of Cincinnati, USA) Monica Bugeanu (University of Basel, Switzerland) Thierry Deutsch (INAC, Grenoble, France) Jussi Enkovaara (CSC - IT Center for Science, Espoo, Finland) Heinz-Jrgen Flad ( Technische Universitt Mnchen, Germany) Luigi Genovese (INAC, Grenoble, France) Robert J Harrison (Stoony Brook University, USA) Venera Khoromskaia (Max-Planck-Institute for Mathematics in the Sciences, Leipzig, Germany) Boris Khoromskij (Max-Planck-Institute for Mathematics in the Sciences, Leipzig, Germany) Hideo Sekino (Toyohashi University of Technology, Japan) Seiichiro Ten-No (Kobe University, Japan) Edward Valeev (Virginia Tech, USA) Important note: the conference will take place on a Hurtigruten ship (MS Midnattsol) and the capacity is therefore strictly limited to 50 participants. Student prices: A few spots are still available for Master and PhD students at highly reduced prices. How to apply for student prices is explained on the conference website. PCCP Special issue: In connection with NMQC, Phys. Chem. Chem. Phys. will publish a special issue on "Real-space numerical grid methods in quantum chemistry". We strongly encourage you to submit a contribution, also if you do not intend to participate to the conference. If you are interested in submitting a contribution to the special issue, you can contact either of us (Luca Frediani and Dage Sundholm). Traveling with children: please let us know if you intend to bring children along to the conference. Although at present we cannot provide any care taking service, we will at least make sure to share this information with other participants who wish to do so. Climate, weather and environment: Northern Norway in January is very fascinating. Thanks to the Gulf stream temperatures are surprisingly mild (average around -5 Celsius and rarely below -12 Celsius). The sun does not rise above the horizon, but the twilight around midday can be breathtaking, especially from the boat, enjoining the ever changing scenery of snow-covered mountains overlooking the fjords. At night, the uppermost deck of the boat makes for the perfect spot to admire the northern lights. Before and after the conference: If you intend to stay longer in Troms, have a look at this web site for possible activities: http://www.visittromso.no/en/. Moreover, the same week as the conference, Troms is hosting the Troms International Film Festival (TIFF) and those who wish can take a break, watching 2-3 days of movies from around the world. DFT workshop: prior to NMQC (8-10 January 2015) there will be a DFT workshop in Oslo organized by Prof.~Trygve Helgaker. Those interested can have a look here: http://www.dftoslo.org Correspondence regarding the conference may be addressed to luca.frediani- -uit.no We hope to see you in Troms in January! Best regards, Dage Sundholm and Luca Frediani From owner-chemistry@ccl.net Tue Oct 14 21:57:01 2014 From: "James Mao xjamesmao#%#gmail.com" To: CCL Subject: CCL: UV-Vis Spectra Calculation Message-Id: <-50581-141014214615-6821-CuOMJrITgMUQRzwiR7FhKA:+:server.ccl.net> X-Original-From: "James Mao" Date: Tue, 14 Oct 2014 21:46:14 -0400 Sent to CCL by: "James Mao" [xjamesmao(a)gmail.com] Dear colleagues, Can someone briefly tell me a little about UV-Vis spectra calculations such as CIS and TDDFT? Namely, how good can the calculations compare to experimental specta? How many atoms can these methods handle today? Or just let me know any good review paper about the topic. Thank you very much! From owner-chemistry@ccl.net Tue Oct 14 23:00:01 2014 From: "Jeff Rawson jeff.rawson#%#duke.edu" To: CCL Subject: CCL: UV-Vis Spectra Calculation Message-Id: <-50582-141014225736-28966-z0HdzuVLT87FZQucGvgtuw]-[server.ccl.net> X-Original-From: Jeff Rawson Content-ID: <9835003B506CD0459A1DA7631940C4EF]-[namprd05.prod.outlook.com> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="Windows-1252" Date: Wed, 15 Oct 2014 02:57:28 +0000 MIME-Version: 1.0 Sent to CCL by: Jeff Rawson [jeff.rawson-,-duke.edu] Dear James, This is a really big topic, and you could probably get lots of totally different answers. I study large pi-conjugated chromophores; for me I have found TDDFT can handle systems up to 100-200 atoms on a good personal computer, and up to 400 atoms on a remote server. It depends on symmetry, atomic number, etc. Accuracy depends a lot on method, I recommend (like all science) that if you want a great answer you don’t take the first result but try try again. A good place to start if you just wonder how accurate calculations can be is papers by Denis Jacquemin. His group does a lot of benchmarking where they try calculating known dye molecules fifty different ways. It’s not (to me) the most scientifically engaging writing but it’s a real service to the rest of us, and seems knowledgably rendered. Also there’s a pdf by Hehre that’s pretty Google-able, called ‘A Guide to Molecular Mechanics and Quantum Chemical Calculations’. Peace, Jeff Rawson Michael Therien Group Duke University FFSC Rm 5324C 124 Science Drive Durham, NC 27708 On Oct 14, 2014, at 9:46 PM, James Mao xjamesmao#%#gmail.com wrote: > > Sent to CCL by: "James Mao" [xjamesmao(a)gmail.com] > Dear colleagues, > > Can someone briefly tell me a little about UV-Vis spectra calculations such as > CIS and TDDFT? Namely, how good can the calculations compare to experimental > specta? How many atoms can these methods handle today? > > Or just let me know any good review paper about the topic. > > Thank you very much!> >