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News and Announcements => News and Announcements => Topic started by: uwe on June 12, 2013, 10:08:30 AM

Title: Turbomole 6.5 released
Post by: uwe on June 12, 2013, 10:08:30 AM

Dear Turbomole users,

Turbomole version 6.5 and TmoleX 3.4 have been released.

Release Notes of Turbomole 6.5

• New features:
  
  
  • CCSD vertical excitation energies
  • MP2 & CC2 polarizabilities [1]
  • 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) [2]

• 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 (http://www-03.ibm.com/systems/technicalcomputing/platformcomputing/products/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 

Regards,

Your Turbomole Support Team

[1] D. H. Friese, N. O. C. Winter, P. Balzerowski, Raffael S., and C. Haettig, J. Chem. Phys. 136, 174106 (2012)
[2] A. Hesselmann, A. W. Goetz F. Della Sala, and Andreas Goerling, J. Chem. Phys. 127, 054102 (2007)