From owner-chemistry;at;ccl.net Wed Sep 6 08:25:00 2017 From: "Giuseppe Mallia g.mallia(~)imperial.ac.uk" To: CCL Subject: CCL:G: MSSC2017 - Ab initio Modelling in Solid State Chemistry - LAST CALL Message-Id: <-52971-170906073619-29994-w2VHyip38H3es961d9Inrw^server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Wed, 6 Sep 2017 07:36:17 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia a imperial.ac.uk] This is the last call and if you register before Friday the 8th of September you will be added to the reduced fee list. ### MSSC2017 Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL 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. The list of lecturers, registration details and general information can be found at the official School web site (see link above).