New features and major improvements to the last ADF Modeling Suite release, listing last changes first. The revision number corresponds to that of the development snapshots.
|r86996||The FIRE optimizer now supports frozen and equal strain constraints for the lattice degrees of freedom.|
|r86801||DFTB: Calculations with the GFN1-xTB model and many k-points are now significantly faster.|
|r86652||The ReaxFF AMS engine can now handle systems with any periodicity. Additionally, non-periodic systems are now handled much more efficiently than before.|
|r86438||The quasi-Newton (QN) geometry optimizer can now perform optimization with PBC in delocalized coordinates. The choice of the default optimizer does not depend on the system size and depends on the task at hand and the engine. Fast engines (e.g. ForceField) will now perform energy minimization using the FIRE optimizer by default, others will use the QN one. Transition state search and optimizations with constraints will always use the QN optimizer.|
AMS Regions can now be used to specify region dependent basis sets and numerical qualities for the ADF engine.
The most important keywords in the Basis block are now identical for the ADF and BAND engines.
New option for the initial Hessian in a geometry optimization / TS search.
The new CalcWithFasterEngine option can be used to calculate the initial Hessian at an automatically selected lower level of theory, e.g. DFTB if the main engine is DFT based.
ADF- environment variables renamed to AMS-
The environemnt variables ADFHOME, ADFBIN and ADFRESOURCES have been renamed to AMSHOME, AMSBIN and AMSRESOURCES.
ADF AMSification branch has been merged!
ADF no longer exists as a separate program, but only as an engine for the AMS driver. The UFF engine has merged with the MM forcefields from ADF into the new ForceField engine.
|r82625||AMS Regions can now be used to specify region dependent basis sets and numerical qualities for the BAND engine.|
|r81587||Added restraints to AMS.|
Added tapered bond orders to ReaxFF (both the classic and the AMS engine).
The tapered bond orders can be enabled using the taperb control key (in ReaxFF classic) or the TaperBO boolean keyword (in the ReaxFF Engine block) (see David Furman & David Wales, DOI: 10.1021/acs.jpclett.9b02810). Additionally, it's also possible to use a new formula for the torsion angles that removes force discontinuity when theta(ijk) and/or theta(jkl) approach 0 or 180 degrees. This is triggered by the tors19 control key or the FurmanTorsions boolean keyword.
|r80336||Added AMSWorker class to PLAMS.|
|r78401||Added AMSPipe implementation for Windows.|
|r78301||AMS2019.301 released (November 11th, 2019)|