From owner-chemistry@ccl.net Fri Jan 11 04:17:00 2013 From: "Massimo Ottonelli massimo() chimica.unige.it" To: CCL Subject: CCL: Unexpected error in G09 Rev B.01 Message-Id: <-48054-130111040117-28879-lWH5YcGkJhbc1LcamlUB4A],[server.ccl.net> X-Original-From: Massimo Ottonelli Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Fri, 11 Jan 2013 10:06:09 +0100 Mime-Version: 1.0 Sent to CCL by: Massimo Ottonelli [massimo__chimica.unige.it] Dear Colleagues, I found a strange error with G09 Rev B.01 when I try to do a TD/B3LYP and a CIS/B3LYP calculations, in the second case I got the message: "No CIS with DFT or Post-SCF methods". So seems that is not allowed the CIS calculation with DFT. Is a bug of this version, any solution without upgrade? Regards, Massimo From owner-chemistry@ccl.net Fri Jan 11 11:19:00 2013 From: "Abrash, Sam sabrash-.-richmond.edu" To: CCL Subject: CCL: Unexpected error in G09 Rev B.01 Message-Id: <-48055-130111111739-19607-qLsWPmA03E5mP1+jlbmL+g\a/server.ccl.net> X-Original-From: "Abrash, Sam" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 11 Jan 2013 16:17:31 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Sam" [sabrash---richmond.edu] Hi Massimo, At the risk of parading my ignorance before this august and knowledgeable community, this makes sense to me, given what CIS is. CIS stands for configuration interaction singles. It's a method of calculating excited states using the lowest level of configuration interaction, and using HF wavefunctions as a basis for the CI. The results are not just the first order approximation to the excited state energies, but the description of the lower and upper states of these excitations as a linear combination of the HF functions. As such it seems to me that the method would not work either theoretically or in practice if the functions used in the CI had already been modified with some post HF method. I hope this helps. Sam Samuel A. Abrash Department of Chemistry University of Richmond Richmond, VA 23173 Phone: 804-289-8248 Fax: 804-287-1897 E-mail: sabrash#,#richmond.edu Web-page: http://www.richmond.edu/~sabrash "In 1893 Charles Hinton left Japan to become a mathematics instructor at Princeton University, where he invented a baseball-pitching machine that used gunpowder to propel the balls, like a cannon.  After several accidents, the device was abandoned and Hinton lost his job ..." Terry Pratchett, Ian Steward and Jack Cohen, The Science of Diskworld III -----Original Message----- > From: owner-chemistry+sabrash==richmond.edu#,#ccl.net [mailto:owner-chemistry+sabrash==richmond.edu#,#ccl.net] On Behalf Of Massimo Ottonelli massimo() chimica.unige.it Sent: Friday, January 11, 2013 4:06 AM To: Abrash, Sam Subject: CCL: Unexpected error in G09 Rev B.01 Sent to CCL by: Massimo Ottonelli [massimo__chimica.unige.it] Dear Colleagues, I found a strange error with G09 Rev B.01 when I try to do a TD/B3LYP and a CIS/B3LYP calculations, in the second case I got the message: "No CIS with DFT or Post-SCF methods". So seems that is not allowed the CIS calculation with DFT. Is a bug of this version, any solution without upgrade? Regards, Massimohttp://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 Fri Jan 11 12:09:00 2013 From: "Mike Towler mike_towler_-_vallico.net" To: CCL Subject: CCL: Quantum Monte Carlo summer school, Tuscany, Italy Message-Id: <-48056-130111115316-27541-2VB+KcqBvylwr9aqv9W7zQ(~)server.ccl.net> X-Original-From: "Mike Towler" Date: Fri, 11 Jan 2013 11:53:15 -0500 Sent to CCL by: "Mike Towler" [mike_towler_+_vallico.net] SUMMER SCHOOL ANNOUNCEMENT "Quantum Monte Carlo and the CASINO program VIII" ================================================= Sun 4th - Sun 11th August 2013 Apuan Alps Centre for Physics |,| TTI Vallico Sotto, Tuscany, Italy http://www.vallico.net/tti/tti.html A4 POSTER FOR THE SCHOOL AVAILABLE HERE : http://www.tcm.phy.cam.ac.uk/~mdt26/poster.png The eighth international summer school in the series "Quantum Monte Carlo and the CASINO program" will take place during August 2013 at the TTI monastery in the Tuscan Apuan Alps in Italy, organized and hosted by members and associates of Cambridge University physics department's Theory of Condensed Matter Group. The aim of the school is to give students a thorough introduction to quantum Monte Carlo as a method for performing high-quality calculations of the electronic structure of atoms, molecules, and materials. The course is designed for quantum chemists or theoretical physicists who have no previous experience with this technique; people at any stage of their career who are interested are welcome to take part. The monastery - incorporating the Apuan Alps Centre for Physics - is a unique venue where the magnificent location and community spirit have inspired a long series of memorable schools and workshops since it first opened its doors almost ten years ago. It is a delightful 15th century building incorporating an ancient church, and is situated in the isolated but spectacular setting of the Tuscan mountain village of Vallico Sotto. The church is fully equipped with the relevant presentation and computer technology, and all accommodation is on-site or in other houses in the village. As with all events at the Institute, formal lectures are restricted to the mornings, and participants are encouraged to spend much of the rest of the day thinking, contemplating, and discussing the issues at hand. Practical computer exercises after lunch will be followed by a programme of recreational activities such as mountain walks, cave trips, and city visits organized for the latter half of most afternoons; the days generally conclude with tasty evening meals in local family restaurants. Describing the complex behaviour of materials at the atomic level requires a sophisticated description of the correlated motion of the electrons. Quantum Monte Carlo (QMC) is an increasingly popular and explicitly many-body method with the unique capability of yielding highly accurate results whilst also exhibiting a very favourable scaling of computational cost with system size, and essentially perfect parallel scaling up to (at least) hundreds of thousands of computer cores. Over the last twenty years, the Cambridge group have been researching QMC methods and we have created a powerful, general computer program - CASINO - to carry out the calculations. The school will focus both on the basic theory of QMC and on more advanced practical techniques, and will include a thorough introduction to the CASINO program. A background in density functional theory or similar - though not essential - is normally thought to be useful, as is an ability to operate computers through a Linux command line environment. Quantum Monte Carlo and the scaling behaviour of CASINO on the fastest computers in the world were the subject of a recent Psi-k "Scientific Highlight of the Month" review articles. See "Petascale computing opens new vistas for quantum Monte Carlo" by M.J.Gillan, M.D. Towler and D.Alfe, available for download here: http://www.tcm.phy.cam.ac.uk/~mdt26/papers/petascale_psik.pdf Instructors at the school will include the main authors of the CASINO program: Dr. Pablo Lopez Rios (Cambridge), Dr. Neil Drummond (Lancaster) and Dr. Mike Towler (Cambridge/UCL). Participants who need to fly to Italy would normally book a flight to Pisa airport (or possibly Florence) from where onward transportation will be arranged. Other airports such as Milano/Roma are possible if you don't mind a longer train trip. Details of previous schools - including photographs and comments from the participants - are available under the Events List links on the TTI web site. Interested students should email Mike Towler (mdt26 at cam.ac.uk) for registration and further information. Feedback from previous schools ============================== "I am really happy to see that you are preparing a new Casino Summer School in Vallico Sotto. It remains for me the most profitable workshop I have ever had, associating the top quality of lectures and the excellent practical training, making very difficult things to become accessible. It remains also for me the type of ideal ambience associating work, scientific discussion and entertainments." "Just a brief note to thank you again for hosting the QMC summer school. I had a wonderful time in Tuscany, it was probably the best conference or school I've attended. The science was excellent, and the location, obviously, stunning. The Towler Institute is a very impressive place. Every one of the participants was a pleasure to spend time with, and I've come away with some friends with whom I intend to keep in contact." "I want thank you very much the amazing experience, I have learnt much about DMC and about its applications in molecules (when I finished my thesis I would like work in this field because you have shown me that it is a interesting area to work). It was nice to meet people like all of you. I hope to see you again. I am really grateful to you to enable climb Monte Procinto and to scale the waterfall too, because I think, it was been the most exciting adventure in my life." "The summer school is an excellent in my whole life and I have really got inspired. I think every one who attends the QMC school will go back to home with great spirits. My words fail to explain how much I have enjoyed the lectures and outing trips. Thanks a lot for everything.. I will really miss you." "I will advice your school to anyone on the earth" From owner-chemistry@ccl.net Fri Jan 11 12:44:00 2013 From: "V Suresh Kumar N nvskumar123~!~gmail.com" To: CCL Subject: CCL: correlation between Free energy and NBO data Message-Id: <-48057-130111124203-25071-rFdwrv37CCmUMecNbYd9AQ,+,server.ccl.net> X-Original-From: "V Suresh Kumar N" Date: Fri, 11 Jan 2013 12:42:02 -0500 Sent to CCL by: "V Suresh Kumar N" [nvskumar123{}gmail.com] Dear CCL subscribers, I am studying conformational behavior of a tripeptide showing intramolecular H-bond interactions. I explored few set of conformations for it and rank of conformations based on free energy data is identified. Stabilization energy (E^(2)) of intramolecular interactions (NH...O) is determined using NBO program. Interestingly, these values are larger in the conformer which is less stable according to free energy data. Can any body help in explaining this. Why, the conformer showing strong intramolecular charger transfer interaction is not more stable conformer. With thanks and regards, Suresh From owner-chemistry@ccl.net Fri Jan 11 21:32:00 2013 From: "Brandon Wood brandonwood---llnl.gov" To: CCL Subject: CCL: LLNL Computational Chemistry & Materials Science Summer Institute Message-Id: <-48058-130111132257-11418-cuLziHBTd+H6jCbjL1fAKQ^^server.ccl.net> X-Original-From: "Brandon Wood" Date: Fri, 11 Jan 2013 13:22:56 -0500 Sent to CCL by: "Brandon Wood" [brandonwood*llnl.gov] We are pleased to announce the 12th Annual Computational Chemistry and Material Science (CCMS) Summer Institute: Materials Research for Energy, to be held at Lawrence Livermore National Laboratory (LLNL) from June 10 to August 16, 2013. The goal of the Summer Institute is to provide an opportunity for graduate students to explore cutting-edge methods in computational materials science and chemistry during their early years of graduate study. The program recognizes an urgent need to train young scientists in the latest computational materials approaches in order to advance next-generation energy technologies. Each student will spend ten weeks at LLNL as the guest of an LLNL host scientist, working on a research project related to materials for energy. In addition, renowned experts in the fields from major research universities and national laboratories will present a series of mini-courses on state-of-the-art and emerging computational methods. Located in Livermore, California, LLNL is one of the leading national laboratories of the U.S. Department of Energy, and is well known for its state-of-the-art computational science capabilities. Summer fellows will be selected from among an open pool of applicants who have demonstrated a strong interest in computational science, especially materials science, physics and chemistry. Travel funds and a generous stipend will be provided to all participants. More information about the 2013 CCMS can be found at: https://www-pls.llnl.gov/ccms Prospective participants should submit an online application via the above website no later than February 10, 2013. Two letters of recommendation (including one from the thesis advisor) and a brief description of thesis research are required. U.S. citizenship is NOT a requirement. Any inquiries should be addressed to Brandon Wood (brandonwood---llnl.gov).