From owner-chemistry@ccl.net Tue May 28 02:00:00 2019 From: "Stefan Guessregen stefan.guessregen()sanofi.com" To: CCL Subject: CCL: GCC 2019, November 3-5 in Mainz, Deadline extendend to June 23, 2019 Message-Id: <-53753-190528015620-8757-TiJbdoUoZ+PmcExQvaT33g[A]server.ccl.net> X-Original-From: "Stefan Guessregen" Date: Tue, 28 May 2019 01:56:18 -0400 Sent to CCL by: "Stefan Guessregen" [stefan.guessregen:sanofi.com] *** Please note that the deadline for submission of contributed talks and research telegrams has been extended to June 23, 2019. *** *** Please also note that the call for the "CIC Research Award for Computational Chemistry" is still open until June 15, 2019 (https://www.gdch.de/netzwerk-strukturen/fachstrukturen/computer-in-der-chemie-cic/cic-foerderpreis.html, in German only). *** Dear colleagues and friends, the division Computers in Chemistry (CIC) of the German Chemical Society (GDCh) cordially invites you to participate in the 15th German Conference on Cheminformatics. The conference will take place November 3-5, 2019 in Mainz, Germany. The conference reflects and highlights the important role of cheminformatics, which connects the modern information and data-driven world with computational modelling of molecular systems. It spans a wide range of subjects related to the use of computers in chemistry, pharmacy, materials science and biology; from informatics and data science to atomistic modelling, and from fundamental academic research to industrial applications. Confirmed Speakers: * Michael Beck, Bayer/DE * John Chodera, MSKCC/USA * Kate Holloway, GfreeBio/USA * Nicole Jung, KIT/DE * Esther Kellenberger, University of Strasbourg/FR * Alpha Lee,University of Cambridge/UK * Stefan Raunser, MPI Dortmund/DE * Horst Weiss, BASF/DE There will be sessions on: * Big Data and Deep Learning * Chemical Information * Chemoinformatics and Drug Discovery * Databases and Data Handling * Materials Sciences * Molecular Modelling and Design * Protein Modelling * Simulations * Structure Determination * Target and ADMETox prediction The scientific programme will include plenary and contributed lectures, posters and software presentations. The language of the conference is English. The deadline for submissions of oral contributions and research telegrams is May 31, 2019. The deadline for poster submissions is August 31, 2019. See more details at http://www.gdch.de/gcc2019 Registration will open in May 2019 at: http://www.gdch.de/gcc2019 Hope to see you in Mainz, The organizers From owner-chemistry@ccl.net Tue May 28 22:26:00 2019 From: "Mo Fateh mo.fateh\a/yahoo.com" To: CCL Subject: CCL:G: Explain part of Excited state Output...Gaussian Message-Id: <-53754-190528222300-15842-zvT0ekXmdg2902tM78871g%x%server.ccl.net> X-Original-From: "Mo Fateh" Date: Tue, 28 May 2019 22:22:59 -0400 Sent to CCL by: "Mo Fateh" [mo.fateh]-[yahoo.com] Dear CCL members, This is a part of excited state output using Gaussian >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Excited states from singles matrix: Excited State 1: Singlet-A 5.5804 eV 222.18 nm f=0.0000 S**2=0.000 20 -> 22 0.41871 20 -> 23 0.27308 21 -> 22 0.27309 21 -> 23 -0.41870 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> My questions: The transition from 21 --> 23 corrosponding to negative contrbution = -0.41870. What does it mean? Is it mean that the de-excitation from 23 to 21 MO. With thanks, MO