Author Topic: Turbomole 6.4 released  (Read 5299 times)

uwe

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Turbomole 6.4 released
« on: May 21, 2012, 05:04:36 pm »
Dear Turbomole users,

Turbomole version 6.4 and TmoleX 3.3 have been released.

Release Notes of Turbomole 6.4

  • 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
Regards,

Your Turbomole Support Team