Release Notes TURBOMOLE 7.5.1

New features

New DFT functionals r2-SCAN, r2-SCAN-3c and DFT-D4 dispersion for r2-SCAN and r2-SCAN-3c added. Functional names:
- r2scan and r2scan-3c using original routines (J. Furness) for energy and geometry optimizations.
- r2scan-libxc and r2scan-3c-libxc using libxc library for all properties including vibrational frequencies and TDDFT
https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c02405
def2-mTZVPP basis set for r2-SCAN-3c ‘Swiss army knife’ functional (https://chemrxiv.org/articles/preprint/r2SCAN-3c_An_Efficient_Swiss_Army_Knife_Composite_Electronic-Structure_Method/13333520)
Local DFT hybrid LH20-t functional added to list of known functionals (https://pubs.acs.org/doi/10.1021/acs.jpca.0c06939)
Segmented Contracted Error-Consistent Basis Sets of Quadruple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations (https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00546see)

Fixes and enhancements

Check added for outlying charge correction when using COSMO FINE cavity (Isorad) to ensure stability of the algorithm.
Vibrational frequencies for unrestricted DFT calculations using MGGA functionals with the libxc library re-enabled.
Enhance relativistic calculations with general-contracted bases