What’s new in ADF 2019¶
Bug ADF2006 - ADF2020¶
A bug in the analytic Hessian for spin-polarized PBE calculations was introduced in ADF2006. In ADF2019.307 (and AMS2020.103) this bug is fixed. The bug only affects analytical frequency calculations ran without LibXC, for spin polarized (unrestricted) calculations with GGAs using PBE (PBE, OPBE, RPBE, revPBE, and S12g).
New features in ADF2019.3¶
In comparison to ADF 2019.1, the 2019.3 release offers the following new functionality:
- Model Hamiltonians
- Spectroscopy using ADF as an AMS engine
- Energy decomposition analysis with real unrestricted fragments
- Accuracy and performance
New features in ADF2019.1¶
In comparison to ADF 2018, the ADF 2019 release offers the following new functionality:
- Spectroscopy: AOResponse: Raman spectra in combination with spin-orbit coupling
- Restructured QTAIM section
- New Conceptual DFT section introducing extra reactivity descriptors (global, atomic and non-local ones). A new option is dedicated to the analysis of the dual descriptor domains (predominantly electrophilic or nucleophilic regions).
- Optimize Spin Polarization
- DRF gradients: expert option