From owner-chemistry@ccl.net Thu Mar 17 17:49:00 2016 From: "Fedor Goumans goumans^_^scm.com" To: CCL Subject: CCL: ADF Modeling Suite 2016 Message-Id: <-52115-160317021142-1150-U212J891jQQ4rfvMa3KbGQ^^server.ccl.net> X-Original-From: "Fedor Goumans" Date: Thu, 17 Mar 2016 02:11:40 -0400 Sent to CCL by: "Fedor Goumans" [goumans*scm.com] Dear Computational Chemists, It is our great pleasure to present the ADF Modeling Suite 2016, along with our new website and logo, and an alternative trade name for SCM: Software for Chemistry & Materials. We invite you to try out our new release free of charge: https://www.scm.com/free-trial/ Some highlights: * New XC functionals: range-separated hybrid HSE06, long-range corrected hybrids and new meta-GGAs * SM12 solvation model and Constrained DFT in ADF * Spectroscopy: excitations from CV(n)-DFT, fast TDDFT+TB and sTDDFT, X-ray emission, surface-enhanced ROA, new kernel for periodic TDDFT, vibrationally resolved spectra from TDDFTB, hole states in BAND * Improved robustness for SCC-DFTB, COSMO, periodic optimizations, new HF exchange scheme * Analysis: unrestricted and periodic energy decomposition (pEDA), Fukui functions, Natural Transition Orbitals * Reactivity, PES: Automated reaction pathways for ReaxFF trajectories, new Transition State search options, MECP, analytic lattice gradients * GUI: job chaining, multiple spectra, orbital interaction visualization * Scripting: ASE interface for all codes, scripting support for COSMO-RS, job chaining, extensions to FlexMD multi-scale dynamics * Parameters, databases: Quasinano15 including repulsive potentials for light elements, latest 3OB parameters, new parameter sets for ReaxFF, ionic liquids database COSMO- RS For a comprehensive listing of new functionality and improvements highlighting the exciting contributions from several young academic developers: https://www.scm.com/support/release-notes/ With kind regards, Fedor Goumans -- Dr. T. P. M. (Fedor) Goumans Business Developer Software for Chemistry & Materials (SCM) VU / FEW / TC De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam