Release Notes TURBOMOLE 7.4‚Äč

New features:

NMR:

DFT:

Semi-empiric:

  • Grimme’s xTB (tight binding, GFN1 and GFN2) – energy+gradients

TDDFT, GW and BSE:

RPA:

General:

Efficiency:

  • 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

Usability:

  • 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