TURBOMOLE Release Notes

TURBOMOLE Version 6.4 (Mai 2012)

New features:

  • DFT/TDDFT:
    • RI-RPA
    • non-adiabatic TDDFT surface hopping
    • spin-flip TDDFT
    • semi-numerical HF exchange for one- and two-component calculations
    • gradients for 2c-DFT energies
    • FDE, frozen density embedding (dscf module only)
  • post-Hartree-Fock:
    • O(N^4) implementation of SOS-CC2 excitation energies

Efficiency:

  • parallel SMP version for CCSD(F12)
  • parallel MPI versions of dscf and grad can skip time demanding pre-job step which determines the task distribution for large molecules by setting environment variable
    $SKIP_PARASTAT=yes
    NOTE: use with care, it assumes that you are not using more CPUs than symmetry non-redundant shells.
  • max. number of CPUs for parallel MPI jobs increased to > 2000
  • new option 'nocheck' for point charges skips check for overlapping point charges and correct symmetry. Significantly faster if many point charges are given.
  • new version of Platform MPI (8.2) is included in the Turbomole distribution, for details see:
    www.platform.com/cluster-computing/platform-mpi/features-benefits

Usability:

  • new script 'DRC' for performing dynamic/intrinsic reaction coordiante calculations
  • interface to the hotfcht program from R. Berger http://fias.uni-frankfurt.de/~berger/group/hotFCHT/index.html
  • full 64bit version with 'huge' parameter set (up to 1400 atoms) for Linux systems are available upon request. Those binaries will use more memory and run a bit slower, but should be able to use a more or less unlimited amount of memory and disk space.
  • TmoleX 3.3
    • molecular builder with new simple draw-tool
    • job templates can handle user-defined multi-jobs, for example
      • geometry optimization with subsequent vibrational frequencies calculation
      • optimize with small basis set, then with larger basis set, then run single-point MP2 or CCSD(T) energy calculation
      • run jobs using different density functionals at a time
      • job templates available for COSMO files as needed for the COSMO-RS TZVPD-FINE level
    • combine results from different jobs, including export to Excel file and (for simple organic molecules) 2D graphics
    • New viewer for spectra, including broadening of lines using Lorentzian or Gaussian
    • finite temperature contributions from vibrational frequencies
    • POV-Ray export of molecular orbitals
    • support of DFT-D3 with BJ damping
    • diffuse basis functions def2-SVPD, def2-TZVPD, def2-QZVPD supported
    • new FINE cavity for COSMO single-point energies can be chosen