TURBOMOLE 7.5 release notes
Range-separated hybrids in all modules, VV10, periodic hybrid DFT, near-linear scaling PNO-CCSD(T) and NMR couplings.
This is an earlier version. The current release is TURBOMOLE 8.0.
New features
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://libxc.gitlab.io/ (opens in a new tab))
Periodic boundary conditions DFT
- Hybrid functionals (including range-separated CAM-B3LYP and HSE) energies
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 (opens in a new tab)]
- 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 (opens in a new tab)]
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 (opens in a new tab)]
Relativistic methods and properties
- Two-component polarizabilities (with picture-change correction for DKH, BSS, and X2C including DLU) [https://doi.org/10.1080/00268976.2020.1755064 (opens in a new tab)]
- 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 (opens in a new tab)]
- Scalar-relativistic X2C basis set gradients [https://doi.org/10.1039/C9CP02382H (opens in a new tab)]
- 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 (opens in a new tab)]
- Two-component local hybrids for TDDFT excited states and UV/Vis spectra [https://doi.org/10.1080/00268976.2020.1755064 (opens in a new tab)]
- Local hybrid functionals for TDDFT gradients [https://doi.org/10.1021/acs.jctc.9b00659 (opens in a new tab)]
- Local hybrid functionals for NMR chemical shieldings [https://doi.org/10.1021/acs.jctc.9b00944 (opens in a new tab)]
CD spectra
- Gauge-invariant ECD spectra (electronic circular dichroism) [https://doi.org/10.1002/cphc.202000072 (opens in a new tab)]
New methods
- Finite magnetic fields within the Hartree-Fock method, with/without RI-JK [https://doi.org/10.1080/00268976.2020.1736675 (opens in a new tab)]
- Augmented Roothaan–Hall method as solver for HF and DFT
New module
- Colour prediction tool for calculated and measured spectra
Efficiency
- 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
Usability
- 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