TURBOMOLE Release Notes

TURBOMOLE Version 6.3 (March 2011)

New features:
  • parallel SMP version for
    • 2nd analytic derivatives (aoforce)
    • TDDFT excited state energies and gradients (escf and egrad)
    • CCSD and CCSD(T) (ricc2)
  • symmetry in CCSD and CCSD(T) for D2h and its subgroups (ricc2)
  • vibrational frequency calculations are now restartable (aoforce)
  • TDDFT vertical excitation energies with full COSMO solvation treatment (escf)
  • first-order nonadiabatic couplings (TDDFT and TDHF)
  • 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