Author Topic: Turbomole 6.3 release  (Read 4568 times)

uwe

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Turbomole 6.3 release
« on: March 14, 2011, 09:21:14 pm »
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