Trunk Changelog

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.

Revision Description
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.
r85087 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.
r84651 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.
r83898 ADF- environment variables renamed to AMS-
The environemnt variables ADFHOME, ADFBIN and ADFRESOURCES have been renamed to AMSHOME, AMSBIN and AMSRESOURCES.
r83136 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.
r80823 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)