Release Notes TURBOMOLE 7.4

NMR:

Nuclear coupling constants (Fermi contact term) at HF and DFT level
All-electron relativistic NMR shielding constants (one-component DLU-X2C) [https://doi.org/10.1021/acs.jctc.8b01084]
Error-consistent segmented contracted relativistic all-electron basis sets for NMR shielding constants [https://doi.org/10.1039/C9CP02382H]

DFT:

inclusion of libxc (https://tddft.org/programs/libxc/)
Range-separated DFT functionals (ground state energy+gradient, NMR and TDDFT UV/Vis and CD spectra)

Semi-empiric:

TDDFT, GW and BSE:

Two-component BSE and cBSE [https://doi.org/10.1063/1.5051028]
Hybrid functionals in two-component (full) TDDFT [https://doi.org/10.1063/1.5094244]
Contour deformation in GW [https://doi.org/10.1063/1.5094244]

RPA:

Fast beyond-RPA perturbative corrections (AXK, ACSOSEX, bare 2nd-order exchange) with RI approximation [https://doi.org/10.1021/acs.jctc.8b00777]

General:

Finite nucleus model also for non-relativistic treatments
Cbas for def2-type basis sets of f-elements [https://doi.org/10.1080/00268976.2018.1433336]

OMP parallelization of nearly all modules
Semi-numeric approximation in escf and aoforce
RI-K in egrad and aoforce
Improved efficiency, memory handling and symmetry exploitation in X2C gradients and energies [https://doi.org/10.1021/acs.jctc.8b01084]
Extended DFT grids for relativistic all-electron calculations [https://doi.org/10.1039/C9CP02382H]
new and faster integrals for COSMO gradients

New default: Usage of Intel MPI (version 2019) NOTE that Intel MPI might need additional settings for some network interconnects like Infiniband, but also affects the way the parallel MPI binaries are using CPU and core pinning.
TmoleX 4.5 now supports
- New Methods:
  - RI-RPA
  - semi-empiric (MOPAC) and tight binding (xTB)
- hyperpolarizabilities
- extended and costumizable list of functionals
- job templates redesigned
- Combine Results feature extended

TURBOMOLE