Turbomole V6.4 relase note

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