TURBOMOLE Release Notes

TURBOMOLE Version 6.2

New features:
  • initial implementation of CCSD, CCSD(F12) variants, and CCSD(T) (module ricc2)


  • LHF is now parallelized with OpenMP (module dscf)


  • 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 results oriented
    • 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
  • LHF supports up to h-functions and heavy elements with ECP
  • '$pointval xc' option, to plot exchange-correlation potential on an user define grid
  • new MoleControl version 2.1 with enhanced features and an easier installation procedure
  • the sign of electronic rotatory dispersion has been corrected (module escf/egrad)
  • various bugfixes for the the gobal array (GA) version (module ridft_ga/rdgad_ga)