Turbomole 6.0 released

[uwe]

Release Notes of Turbomole 6.0

• New features:
  
  
  • SCS-CC2 for ground and excited states. Energies, excitation
          energies, gradients, transitions moments, and first order
          properties (module ricc2).
  • Support of meta-GGA functionals (TPSS and TPSSh) in second
          analytical derivative calculations (module aoforce).
  • MP2-F12
          (module ricc2, preliminary version. H-Ar only, except Na, Mg).
  • Gradients for point charges in ricc2 (for QM/MM).
  • MP2-COSMO gradients (module rimp2).
  • MoleControl: A workflow management script kindly provided by
          BASF SE (see usability).
  • Usage of difference density for DFT quadrature (see efficiency, ridft).
  
  

• Efficiency:
  
  
  • Difference density speeds up DFT ground state energy calculations
          with ridft (serial version only).
  • Change of the default optimizer from relax to statpt: More stable
          performance in critical cases, handles fixed coordinates more
          flexible.
  • Improved efficiency in second analytical derivative calculations.
  • Parallel gradients and response properties on ADC(2) level fully
          working.
  
  

• Usability:
  
  
  • MoleControl runs and controls Turbomole jobs using Python scripts.
          Many user have written their own scripts and programs to organize
          their calculations. The idea of this project is to provide a
          standardized interface for such workflow developments. It is
          intended that the scripts are expanded by the users and
          exchanged in the community.
    
          Input generation with define is done by MoleControl, users have to
          provide coordinates and the type of job only.
    
    
  • Analysis of 2-component wavefunctions.
  • the vibration script produces a gnupolt input file, which displays
          IR spectra (vibration -spectrum).
  • extended export of orbitals to the AOMix program (script t2aomix).
  • COSMO calculations with a scaled isodensity cavity for post-SCF
          thermodynamic properties with the COSMOtherm program.
  • Simplified setup of COSMO calculations (just add $cosmo to the
          control file), making cosmoprep obsolete.
  • Simplified properties and wavefunctions analysis (-proper).
  • Added more basis sets to the library like:
          d-aug-cc-pVXZ, 6-311G-type, 6-31G-type
  • Default settings in parallel version changed:
          $numprocs and $parallel_platform keywords obsolete,
          fully direct task distribution now reduces I/O in dscf,
          improved interoperability of serial and parallel version
  
  

• Bugfixes:
  
  
  • aoforce with hybrid functionals and RI-J
  • spin flip
  • parallel PEECM
  • 2-component DFT with RIJK
  • parallel NumForce