Release Notes TURBOMOLE 7.5

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:

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:

Damped response in one and two component TDDFT and GW-BSE [https://doi.org/10.1080/00268976.2020.1755064]
Meta-GGA functionals for TDDFT gradients

RPA:

Total energies from generalized Kohn-Sham semi-canonical projected random phase approximation (RPA) method [https://doi.org/10.1103/PhysRevA.99.012518]

NMR (shieldings and spin-spin coupling):

Nuclear spin-spin coupling constants (all terms) at HF and DFT level
Local hybrid functionals for NMR chemical shieldings [https://doi.org/10.1021/acs.jctc.9b00944]

Relativistic methods and properties:

Two-component polarizabilites (with picture-change correction for DKH, BSS, and X2C including DLU) [https://doi.org/10.1080/00268976.2020.1755064]
Two-component single point energy calculations with electric field (with picture-change correction for DKH, BSS, and X2C including DLU, not for proper) [https://doi.org/10.1080/00268976.2020.1755064]
Scalar-relativistic X2C basis set gradients [http://dx.doi.org/10.1039/C9CP02382H]
Meta-GGA functionals for two-component calculations

DFT local hybrids:

Two-component local hybrids for RI-DFT energies [https://doi.org/10.1021/acs.jctc.9b00911]
Two-component local hybrids for TDDFT excited states and UV/Vis spectra [https://doi.org/10.1080/00268976.2020.1755064]
Local hybrid functionals for TDDFT gradients [https://doi.org/10.1021/acs.jctc.9b00659]
Local hybrid functionals for NMR chemical shieldings [https://doi.org/10.1021/acs.jctc.9b00944]

CD spectra:

Gauge-invariant ECD spectra (electronic circular dichroism) [https://doi.org/10.1002/cphc.202000072]

New methods:

Finite magnetic fields within the Hartree-Fock method, with/without RI-JK [https://doi.org/10.1080/00268976.2020.1736675]
Augmented Roothaan–Hall method as solver for HF and DFT

New module:

Pseudospectral methods for TDDFT energy and gradients and for vibrational frequency calculations
Reduction of memory demands and computation time in semi-numerical schemes for calculation of Hartree-Fock exchange
Optimized OpenMP parallelization in all modules, reworked XC parts and two-electron integral (derivative) routines
Improved convergence for solver in mpshift
Difference density approach in two-component calculations

First version of simple input files (without usage of define) for automated or scripted workflows
Easy use of nuclear independent chemical shieldings NICS at all levels of mpshift
Automated workflow for the calculation of reduction/oxidation potential functions
New tool to predict colour from calculated or measured spectra
TmoleX 4.6 now supports
- Spin-Spin coupling constants
- Visualization of transition orbitals using TDDFT
- Hybrid functionals for DFT periodic boundary condition energies
- Unrestricted PNO-CCSD(T) calculations
- Warnings for typical inconsistencies during input generation