TURBOMOLE Release Notes

TURBOMOLE Version 6.1 (October 2009)

New features:

  • N4 spin scaling SOS-RI-MP2 (module ricc2)
  • faster MP2-F12 (module ricc2)
  • (One-electron) transition moments between excited states in CC2
  • Douglas-Kroll-Hess Energies in C1
  • OpenMP versions of ricc2 and dscf
  • new parallel version of ridft and rdgrad, especially for SMP systems (BETA version - passes all tests, but needs to be watched in production runs !) including:
    • parallel linear scaling exact HF-exchange for DFT hybrid functionals (energy and gradients)
    • parallel RI-K routines for energy calculations, faster pre-step for parallel RI-MP2 and RI-CC2 calculations
    • no master process needed any more
There is a new website which describes how to test the new parallel version and what to do if an error occurs: Go to http://www.cosmologic.de/index.php?cosId=3055&crId=3

Efficiency:

  • up to 30% faster binaries for current AMD CPUs
  • better speed up of new parallel versions compared to the standard MPI version, especially on SMP systems (ridft, rdgrad, and ricc2)
  • standard MPI version with reduced CPU usage for the master process

Usability:

  • TmoleX 2.2 with several bug fixes for running Turbomole jobs on remote systems
Bugfixes:
  • DFT-D aoforce calculations (6.0 gave wrong frequencies in some cases)
  • external E-Field crash on AMD CPUs fixed (ridft)
  • wfn output files containing f functions fixed with $wfn option
  • initial start velocity of molecular dynamics set ups now oriented to what the user has entered as temperature (mdprep)
  • fixed crashes on some CPU types of Intel and AMD when using highly
  • optimized linear algebra routines by using the latest Intel MKL library (Intel: spin-orbit calculations, AMD: aoforce)
  • NumForce and TmoleX fixes for parallel runs or remote jobs when having tcsh as default shell on target machines
  • Ir basis set in Turbomole 6.0 had a missing s function in def-TZVP
  • new keyword ($lastdiag) increases the accuracy of the output of orbital energies for very small HOMO-LUMO gaps - helpful for TDDFT calculations which complain about the violation of the Aufbau principle