New features:
DFT in general:
- Range-separated hybrid functionals in all modules
- Non-local correlation functionals (VV10)
- Updated version of LibXC (5.0.0 pre-version) (https://tddft.org/programs/libxc/)
Periodic boundary conditions DFT:
- Hybrid functionals (including range-separated CAM-B3LYP and HSE) energies
Coupled Cluster (PNO, BCCD):
- Near-linear scaling paired natural orbital coupled cluster PNO-CCSD(T) energies for closed and open shell cases
- Explicitly correlated Brueckner Coupled-Cluster BCCD(T)-F12 energies for closed (RHF) and open shells (UHF)
TDDFT, GW and Bethe-Salpeter:
RPA:
NMR (shieldings and spin-spin coupling):
Relativistic methods and properties:
DFT local hybrids:
CD spectra:
New methods:
New module:
- Colour prediction tool for calculated and measured spectra