Release Notes TURBOMOLE 7.5

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://tddft.org/programs/libxc/)

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:

RPA:

NMR (shieldings and spin-spin coupling):

Relativistic methods and properties:

DFT local hybrids:

CD spectra:

New methods:

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