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