TURBOMOLE 7.5.1 released

[uwe]

TURBOMOLE V7.5.1 has been released (January 2021)

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