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)