What’s new in ADF 2019¶
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’s domains (predominantly electrophilic or nucleophilic regions).
- Optimize Spin Polarization
- DRF gradients: expert option