TURBOMOLE: Program Package for ab initio Electronic Structure Calculations

TURBOMOLE Version 7.4

New features:

NMR:

  • Nuclear coupling constants (Fermi contact term) at HF and DFT level
  • All-electron relativistic NMR shielding constants (one-component DLU-X2C)
  • Error-consistent segmented contracted relativistic all-electron basis sets for NMR shielding constants

DFT:

  • inclusion of libxc
  • Range-separated DFT functionals (ground state energy+gradient, NMR and TDDFT UV/Vis and CD spectra)

Semi-empiric:

  • Grimme's xTB (tight binding, GFN1 and GFN2) - energy+gradients

TDDFT, GW and BSE:

  • Two-component BSE and cBSE 
  • Hybrid functionals in two-component (full) TDDFT
  • Contour deformation in GW

RPA:

  • Fast beyond-RPA perturbative corrections (AXK, ACSOSEX, bare 2nd-order exchange) with RI approximation 

General:

  • Finite nucleus model also for non-relativistic treatments
  • Cbas for def2-type basis sets of f-elements 

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
  • Extended DFT grids for relativistic all-electron calculations
  • 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