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##### News and Announcements / TURBOMOLE 7.5.1 released

« Last post by**uwe**on

*March 02, 2021, 04:14:46 PM*»

**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

- 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-ΞΆ 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