Turbomole 6.1 released

[uwe]

Release Notes of Turbomole 6.1

 

• 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  (currently only Linux/PC 64bit binaries available)
  • new parallel version of ridft and rdgrad, especially for SMP systems (currently only Linux/PC 64bit binaries available)
         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:
    
             http://www.cosmologic.de/parallel-faq.html   
   

• 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 (for some structures 6.0 gave wrong  frequencies)
  • 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