Turbomole 6.2 release

[uwe]

Dear Turbomole users,

Turbomole version 6.2 has been released.


Release Notes

• New features:
  
  
  
  • initial implementation of CCSD, CCSD(F12) variants, and CCSD(T) (module ricc2)
  • LHF supports up to h-functions and heavy elements with ECP
  • $pointval xc option, to plot exchange-correlation potential
          on an user-define grid
• Efficiency:
  
  
  
  • LHF parallelized with OpenMP (module dscf)
  • new version of HP-MPI (now: Platform MPI 7.1) is included in the Turbomole distribution,
      for details see: http://www.platform.com/cluster-computing/platform-mpi/features-benefits
• Usability:
  
  
  
  • TmoleX 3.0:
    
    
    
    • the molecule builder has been re-engineered
    • MOPAC7 is included as a pre-optimizer
    • the job type selection has been laid out in a results oriented way
    • a visualization of spectra has been implemented
    • new way of how to define and run PES scan jobs
    • more features of Turbomole can be used now
    • enhanced remote job handling
  • new MoleControl version 2.1 with enhanced features and an easier installation procedure
• Bugfixes:
  
  
  
  • the sign of electronic rotatory dispersion has been corrected (module escf/egrad)
  • various bugfixes

Regards,

Your Turbomole Support Team