Author Topic: Turbomole 7.4 released  (Read 593 times)

uwe

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Turbomole 7.4 released
« on: July 26, 2019, 04:22:28 pm »
TURBOMOLE V7.4 has been released (July 2019)

New features:
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