TURBOMOLE Release Notes

TURBOMOLE Version 6.5

New features:

  • CCSD vertical excitation energies
  • MP2 & CC2 polarizabilities
  • MP3(F12) and MP4(F12) energies
  • new odft module, for all orbital-dependent Kohn-Sham DFT methods. Includes LHF and a new implementation of the exchange-only optimized effective potential (OEP-EXX)

Efficiency:

  • Linux version: overall faster code on newer Intel or AMD CPUs
  • parallel SMP version for RI-K gradient
  • enhanced parallel SMP version of ridft and rdgrad
  • new SMP parallel versions of dscf, grad, ridft and rdgrad available as alternative to default parallelization
  • again version of IBM Platform MPI is included in the Turbomole distribution, for details see:
    IBM Platform MPI
    Turbomole users can run parallel calculations 'out-of-the-box' without the need to install MPI itself. Uses shared memory on one node and supports Infiniband or most other high-speed interconnects between nodes.

Usability:

  • new scripts MECPprep and MECPopt for preparing and performing minimum-energy crossing point optimizations
  • new auxiliary basis sets for RI-MP2 and RI-CC (cbasen) for
    def2-SVPD, def2-TZVPD,
    def2-TZVPPD, def2-QZVPPD
    from H-Rn (without Lanthanides)
  • TmoleX 3.4
    • new feature: batch jobs (graphical version of the 'calculate' script). It is now possible to define a job template with one or several different jobs (basis set, method, charge, kind of job, etc.) and apply it to a LIST of molecules. Runs either on the local system or on a remote machine.
    • new feature: simple build-in queuing system for local and remote jobs. If you tell TmoleX how many CPUs you want to use on your local or on remote systems, it is possible to start many different jobs at a time. TmoleX will only run a limited number of jobs, automatically starting jobs as soon as a CPU is free for computation.
    • new features: TDA (Tamm-Dancoff) is now supported ESP fits and EPN (electrostatic potential at nuclei) added.
    • export of MOs to WFN, molden, and AOMix enabled
    • improvements:
      easier plotting of electrostatic potential on density isosurface check work load on remote system from within TmoleX