TURBOMOLE Release Notes

TURBOMOLE Version 6.6 (June 2014)

New features:

  • RI-RPA gradients
  • Two-component TD-DFT for spin-orbit effects (escf) 
  • Solvation effects on excited states ADC(2) with COSMO (ricc2)
  • Reaction path optimization (new module: woelfling) 
    The optimization starts with a linear synchronous transit (LST) followed by a chain-of-states method that optimizes reaction paths under the sole constraint of equally spaced structures. In contrast to Nudged Elastic Band or Growing String Method, it requires no spring forces, interpolation algorithms, or other heuristics to control structure distribution. [1] 
  • M06 and M06-2X functionals (ridft, rdgrad, dscf, grad, aoforce, escf)
  • VV10 like density based dispersion correction (ridft, rdgrad) [2]
  • Many body perturbation theory in the GW approximation (escf)
  • First order electron vibration coupling (new module: evib)
  • Two-component RI-RPA energies (rirpa)
  • CCSD(T) energy with interference-corrected MP2-F12 (ricc2)

Efficiency:

  • MP2/COSMO is included in ricc2. The rimp2 module is removed since all functionalities are now available in ricc2
  • community edition of IBM Platform MPI is included in the Turbomole distribution, for details see: IBM Platform MPI Turbomole users can run parallel calculations 'out-of-the-box' without the need to install MPI itself.

Usability:

  • New def2 basis sets for the Lanthanides [3]
  • New scripts and tools:
    • scanprep. Prepares a scan along frozen internal coordinates
    • log2rog. Calculate the radius of gyration from MD log files
    • past. Turns coord in principal axis system and prints rotational constants
  • TmoleX 4.0
    • A new look and feel and some code reorganisation
    • The builder is improved to more chemical intuition 
    • New option in Transition State Search: Reaction Path Sampling
    • First version of an online update possibility

[1] P. Plessow. Reaction Path Optimization without NEB Springs or Interpolation Algorithms. J. Chem. Theory Comput., 9(3), 1305-1310, (2013).

[2] W. Hujo, S. Grimme. Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions. J. Chem. Theory Comput. 7(12), 3866, (2011).

[3] R. Gulde, P. Pollak, and F. Weigend. Error-Balanced Segmented Contracted Basis Sets of Double- to Quadruple-Zeta Valence Quality for the Lanthanides. J. Chem. Theory Comput., 8(11), 4062-4068 (2012).