From owner-chemistry@ccl.net Tue May 23 14:49:00 2017 From: "Oliver Koch oliver.koch()tu-dortmund.de" To: CCL Subject: CCL: 2nd Call for papers - 13th German Conference on Chemoinformatics Message-Id: <-52807-170523044012-22112-wAHvYlPlU9x2CwGv/gV1hw:_:server.ccl.net> X-Original-From: "Oliver Koch" Date: Tue, 23 May 2017 04:40:10 -0400 Sent to CCL by: "Oliver Koch" [oliver.koch]_[tu-dortmund.de] Dear colleagues and friends, I have to apologies, if you receive multiple copies of this call for paper. The division Chemistry-Information-Computer (CIC) of the German Chemical Society cordially invites you to participate in the 13th German Conference on Chemoinformatics. The conference will take place November 7- 10, 2017 in Mainz, Germany. The aim of the conference is to reflect and highlight the new role of cheminformatics in the modern information world. It will span a wide range of subjects related to the use of computers in chemistry, pharmacy, materials science and biology; from chem- and bioinformatics to explicit modelling and from industrial applications to fundamental academic research. Confirmed Speakers: * Evan Bolton (NCBI, USA) * David Case (Rutgers University, USA) * Bettina Keller (FU Berlin, Germany) * Frank Kertscher (IBM Watson, Munich, Germany) * Nadine Schneider (Novartis, Switzerland) * Walter Thiel (MPI Muelheim, Germany) * Joerg K. Wegener (Janssen Pharmaceutica, Belgium) There will be sessions on: * Big Data and Deep Learning * Chemical Information * Chemoinformatics and Drug Discovery * Databases and Data Handling * Material Sciences * Molecular Modelling * Protein Modelling * Simulations * Structure Determination * Target and ADMETox prediction The scientific programme will include plenary and contributed lectures, posters and software presentations. The deadline for submissions of oral contributions and research telegrams is May 31, 2017. The deadline for poster submissions is August 30, 2017. See more details at http://www.gdch.de/gcc2017 Registration will open in May 2017 at: http://www.gdch.de/gcc2017 Hope to see you in Mainz, The organizers -- Dr. Oliver Koch Conference Chair 13th German Conference on Chemoinformatics Call for Papers: www.gdch.de/gcc2017 Junior Research Group Leader "Medicinal Chemistry" Faculty of Chemistry and Chemical Biology Technische Universitt Dortmund Otto-Hahn-Strae 6 44227 Dortmund Homepage: www.ccb.tu-dortmund.de/koch E-Mail: oliver.koch%x%tu-dortmund.de From owner-chemistry@ccl.net Tue May 23 15:24:00 2017 From: "Martina Cizkova martina.cizkova()ens.fr" To: CCL Subject: CCL:G: gaussian calculation Message-Id: <-52808-170523074700-21618-VaTrIkCp5LrjZyMvtoNhgQ=-=server.ccl.net> X-Original-From: "Martina Cizkova" Date: Tue, 23 May 2017 07:46:59 -0400 Sent to CCL by: "Martina Cizkova" [martina.cizkova^^^ens.fr] Hello, I calculated monocationic rhodamine-ferrocene derivative on Gaussian09 with this: %nprocshared=4 %mem=16000MB %chk=rh_fc_opt13.chk # opt b3lyp/6-31+g(d,p) nosymm scf=(xqc,maxcycle=3000) formcheck int(grid=ultrafine) rh_fc_opt13 1 1 It finished without any problem and I wanted to calculated monooxidized derivative with previously optimized geometry and this: %nprocshared=4 %mem=16000MB %chk=rh_fc_rad_opt13.chk # opt b3lyp/6-31+g(d,p) nosymm formcheck int=grid=ultrafine scf=(xqc,maxcycle=3000) rh_fc_rad_opt13 0 2 Unfortunately it failed with this: Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Erroneous write. Write 3837952 instead of 6325224. fd = 4 orig len = 6325224 left = 6325224 g_write Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. I do not know how to fix it? Can you help me with it? Martina Cizkova martina.cizkova^ens.fr From owner-chemistry@ccl.net Tue May 23 15:59:00 2017 From: "Giuseppe Mallia g.mallia^_^imperial.ac.uk" To: CCL Subject: CCL:G: CRYSTAL workshops: MW-MSSC17 and MSSC2017/ DEADLINES Message-Id: <-52809-170523110756-15626-jgnTKM7mVTQOKuhovGFE4w{=}server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Tue, 23 May 2017 11:07:55 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia]_[imperial.ac.uk] ***************************************************************************** ==>MW-MSSC2017 - Minnesota Workshop on ab Initio Modeling in Solid State Chemistry with CRYSTAL http://www.crystal.unito.it/mw-mssc17/ Minneapolis (USA), July 9-14, 2017 ==> MSSC2017 - Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL http://www.imperial.ac.uk/mssc2017 London (UK), September 18-22, 2017 ***************************************************************************** Dear Colleagues, the Minnesota Chemical Theory Center and the Theoretical Chemistry Group of the University of Torino announce the Minnesota Workshop on ab Initio Modeling in Solid State Chemistry with CRYSTAL to be held in Minneapolis, MN (USA) from Sunday, July 9th through Friday, July 14th 2017. Ab initio modeling has become of ever-increasing interest in solid state chemistry, physics, and materials science. Software for the quantum-mechanical study of a large variety of solid properties (structural, electronic, spectroscopic, thermodynamic, optical, elastic, piezoelectric, etc.) is now widely available to a rapidly growing community of specialists (theoretical and computational chemists and physicists), as well as non-specialists (materials scientists, crystallographers, geologists, solid state physicists and chemists, etc.). The Minneapolis edition of the MSSC2017 School will provide the necessary formal background to understand the main theoretical methodologies and approximations underpinning modern ab initio solid state computational tools and it will also provide practical guidelines for the actual use of standard and advanced features of CRYSTAL. The School will also present CRYSTAL17, the newest version of the program, to be released in 2017, with all of its new features and capabilities. Registration is open, and runs through May 26, 2017. Last places available! ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ The list of lecturers, registration details and general information can be found at the official School web site: www.crystal.unito.it/mw-mssc17 Looking forward to meeting you in Minneapolis. Sincere regards. MSSC2016 School Directors Lorenzo Maschio Laura Gagliardi ################################################################# MSSC2017 -Ab initio Modelling in Solid State Chemistry http://www.imperial.ac.uk/mssc2017 London Edition (New Users): London (UK), 18 - 22 September 2017 Directors: L. Bernasconi - N.M. Harrison - G. Mallia The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino, are organizing the 2017 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL. CRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock, density functional or global and range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS) are available. Registration is open. If you need an invitation letter for visa application, please proceed with the registration. http://www.imperial.ac.uk/mssc2017/registration/ The workshop programme is available: http://www.imperial.ac.uk/mssc2017/programme/ Deadline for payment of early bird fees: Friday 2nd June Deadline for payment of standard fees: Friday 4th August