CCL: AMS2019.3 released: double hybrids, D4 dispersion, DFTB solvation



 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