What’s new in ADF 2019

New features

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