Release notes

see here the latest improvements of TURBOMOLE

TURBOMOLE V6.2 (June 2010)

New features:

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

Efficiency:

• LHF is now parallelized with OpenMP (module dscf)

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 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

Bugfixes:

• 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)