• 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

• 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

• TmoleX 2.2 with several bug fixes for running Turbomole jobs on remote systems

• 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