Dear Turbomole users,
Turbomole version 6.3 and TmoleX 3.1 have been released.Release Notes of Turbomole 6.3 - New features:
- parallel SMP version for
- 2nd analytic derivatives (module aoforce)
- TDDFT excited state energies and gradients (modules escf and egrad)
- CCSD and CCSD(T) (module ricc2)
- Symmetry in CCSD and CCSD(T) for D2h and its subgroups
- vibrational frequency calculations are now restartable (module aoforce)
- TDDFT vertical excitation energies with full COSMO solvation
treatment (module escf) - CCSD(F12*) as a more cost-efficient alternative to CCSD(F12)
- two-component MP2-F12 energy calculations for spin-orbit coupling
(module ricc2) - Property-optimized Gaussian basis sets
addition of diffuse functions to the Karlsruhe basis sets:
def2-SVPD, def2-TZVPD, def2-QZVPD - New segmented contracted basis sets for one- and two-component
Dirac-Fock effective core potentials - support for DFT-D3 dispersion correction (original code from
Grimme group), including 2nd derivatives with module aoforce
(new keyword $disp3)
- Efficiency
- Usability
- new parallel environment setting for SMP/multi-core systems
- new script 'evalgrad' which monitors the values of bond length, bond
angle or dihedral angle of all steps of a geometry optimization or
an MD run - new toolkit 'thermocalc' to calculate batch-wise atomization energies
and heats of formation with customizable computational protocols - NumForce transfers resulting Hessian and vibrational modes to the
original control file for a subsequent transition state search - TmoleX 3.1
- improved molecular builder
- more features of Turbomole supported
Regards,
Your Turbomole Support Team
