From owner-chemistry@ccl.net Sat Apr 20 13:33:01 2024 From: "Giuseppe Mallia g.mallia##imperial.ac.uk" To: CCL Subject: CCL:G: MSSC2024*London - Ab initio Modelling in Solid State Chemistry Message-Id: <-55125-240420053942-17250-ZeXdjHsTKOmk3YkqMdqLQA*server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Sat, 20 Apr 2024 05:39:40 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia*_*imperial.ac.uk] MSSC2024 - Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL London (UK time), September 16-20,2024 Directors: S. Casassa - A. Erba - N.M. Harrison - G. Mallia https://www.imperial.ac.uk/mssc/mssc2024/ The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino, in collaboration with the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), are organising the 2024 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". There will be lectures in the morning sessions and hand-on tutorials in the afternoon ones. 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 systems. 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 programme will be available soon. You can register at: https://www.imperial.ac.uk/mssc/mssc2024/registration/ Friday 10 May - Deadline for payment of early bird fees. From owner-chemistry@ccl.net Sat Apr 20 17:23:01 2024 From: "David Mazziotti damazz#rdmchem.com" To: CCL Subject: CCL: Quantum Chemistry Package 2024 for Maple Released! Message-Id: <-55126-240420171925-1507-qpBqiC3/lQCwIbu9nfGOUw[]server.ccl.net> X-Original-From: "David Mazziotti" Date: Sat, 20 Apr 2024 17:19:23 -0400 Sent to CCL by: "David Mazziotti" [damazz:rdmchem.com] Dear CCL Community, The team at RDMChem hopes that you are well. Today we are excited to announce the release of the 2024 Edition of the Quantum Chemistry Package for Maple 2024! The Maple Quantum Chemistry Package 2024 provides a powerful, parallel platform for quantum chemistry calculations that directly integrates as an add-on package into the Maple 2024 environment. It is optimized for both research and education. The Add-on Package (also known as Toolbox) includes density functional theory and wave function methods as well as one- and two-electron reduced density matrix (2-RDM) theories. It is available on Windows, MacOS, and Linux. The 2024 Package has significant new features and enhancements including: Generalization of DFT for Static Correlation Built-in AI Command Chat Scrollable Vectors and Matrices New Lessons for The Chemistry of Art Full Functionality of CCSD(T) on Windows Native Support for Apple M1, M2, and M3 More Enhancements throughout the Package For more information, please visit us at https://www.rdmchem.com We hope that you will enjoy using QCP 2024 in your research and teaching! Best wishes, Team at RDMChem April 20, 2024 https://www.rdmchem.com E-mail: contact_-_rdmchem.com Posted by David Mazziotti