Author Topic: Turbomole 6.2 release  (Read 5392 times)

uwe

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Turbomole 6.2 release
« on: June 09, 2010, 11:29:35 pm »
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:
  • 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