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) |