From owner-chemistry@ccl.net Thu Dec 5 11:55:01 2019 From: "Fedor Goumans goumans###scm.com" To: CCL Subject: CCL: AMS2019.3 released: double hybrids, D4 dispersion, DFTB solvation Message-Id: <-53881-191205070422-21376-tcVvgveEkyQWMrPBBYS+vQ(0)server.ccl.net> X-Original-From: "Fedor Goumans" Date: Thu, 5 Dec 2019 07:04:18 -0500 Sent to CCL by: "Fedor Goumans" [goumans%x%scm.com] Dear CCLers, The SCM team is happy to announce our second major release this year, the Amsterdam Modeling Suite 2019.3: www.scm.com/release-notes/ Besides specific improvements in our quantum chemistry and ReaxFF codes, we keep building on our graphical user interface, the AMS driver, and the python scripting tools to improve efficiency and usability. A few highlights of new functionality in AMS2019.3: ADF - Very fast double hybrids for hundreds of atoms (energies only) - D4 dispersion corrections (also for our periodic code BAND) - Unrestricted fragments for charge transfer integrals and energy decomposition (EDA, ETS-NOCV) - Via AMS: Transition state search (NEB) and characterization, fast vibrational tools - Robust SCF convergence algorithm MESA DFTB - Solvation with GBSA - Much faster periodic calculations, including GFN1-xTB PES exploration & properties (with AMS driver) - Fast PES point characterization - Temperature Replica Exchange to accelerate molecular dynamics (T- REMD) - Non-equilibrium MD (NEMD) for thermal conductivity - Anisotropic stresses - Faster methods for vibronic transitions - NEB with any code - First basic interface to VASP Productivity - Automatic double-level parallelization where applicable - Python scripting for COSMO-RS - Submitting to AWS from ADFjobs AMS2019.3 also includes a new microkinetics module. We are very grateful for our collaborators who have contributed to this and previous versions! We look forward to your feedback and suggestions. With kind regards, On behalf of the SCM team, Fedor Goumans Dr. T. P. M. (Fedor) Goumans Business Developer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials