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
r107926 Basic orbital information (i.e. orbital energies, occupations, HOMO, LUMO, HOMO-LUMO gap) is now stored in a unified fashion in the AMSResults. Engines that can compute this (ADF, Band, DFTB and Mopac) store this info by default.
r104261 AMS driver: If bond orders are requested but the engine cannot compute them, use a bond guessing algorithm to generate bonds and populate the results.
r103037 Reaxff: Added eReaxff2 by Samuel Bertolini and Timo Jacob
r102838 AMS MD: Add Todd Martinez' nanoreactor to the AMS molecular dynamics.
r102085 AMS2022.101 released (Feb 28th, 2022)