Release notes
What changed in each version of TURBOMOLE, newest first.
Current release
TURBOMOLE 8.0
A major release: a much simpler input, new defaults and new methods across all modules.
- New defaultsPBE functional, def2-SV(P) basis set, grid 3 and a much shorter
controlfile - SolvationCOSMO uses the Gaussian charge model by default, for more accurate geometry optimizations and frequencies
- New functionalsLocal hybrids ωLH25tdE, LH24x, LH24n and LH25nP in ridft and rdgrad
- New methodsReal-time TDDFT with Fock exchange; CCSDR(T) and CCSDR(3) triples corrections for CCSD excitation energies
- PerformanceParallel efficiency above 99 % in dscf and ridft; local hybrids as fast as global hybrids
All versions
TURBOMOLE 8.0 CurrentA major release: a much simpler input, new defaults and new methods across all modules.
TURBOMOLE 7.9DFT embedding, CC3 excitation energies, multicomponent DFT, CHYF functionals and high-pressure simulations with GOSTSHYP.
TURBOMOLE 7.8Two-component periodic DFT, TDDFT-ris, extended frozen-density embedding, CC2 damped response and relativistic NMR and EPR.
TURBOMOLE 7.7Relativistic EPR and NMR properties, core excitations with CC2 and ADC(2), and range-separated local hybrids.
TURBOMOLE 7.6Real-time TDDFT for molecules, finite magnetic fields, new local hybrids and new TmoleX job types.
TURBOMOLE 7.5.1r2SCAN and r2SCAN-3c with D4 dispersion, the def2-mTZVPP basis set and the LH20t local hybrid.
TURBOMOLE 7.5Range-separated hybrids in all modules, VV10, periodic hybrid DFT, near-linear scaling PNO-CCSD(T) and NMR couplings.
TURBOMOLE 7.4libxc, range-separated functionals, xTB, relativistic NMR shieldings, two-component BSE and OpenMP parallelization.
Manuals and tutorials for each version are on the documentation page; the current manual is online at manual.turbomole.org (opens in a new tab).