TURBOMOLE 6.6 released

TURBOMOLE V6.6 (June 2014) Release Notes

New features

  • 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]
  • First order electron vibration coupling (new module: evib)
  • Many body perturbation theory in the GW approximation (escf)
  • Solvation effects on excited states ADC(2) with COSMO (ricc2)
  • The M06 and M06-2X functionals (ridft, rdgrad, dscf, grad, aoforce, escf)
    The XCFun library is now used for easier interchange of new functioals.
  • CCSD(T) energy with interference-corrected MP2-F12 (ricc2)
  • RI-RPA gradients available (rirpa)
  • Two-component RI-RPA energies (rirpa)
  • Two-component TD-DFT for spin-orbit effects (escf)
  • VV10 like density based dispersion correction (ridft, rdgrad) [2]

Efficiency

  • MP2/COSMO is included in ricc2. The rimp2 module is removed since all functionalities are now available in ricc2.

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
    • NumGrad, NumHess. Computes numerical gradient and second derivatives
  • 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

Bug fixes

  • The SMP/GA version of ridft/rdgrad can now be run with more one job on one machine
  • Problem of define for small molecules in symmetry creating start orbitals fixed.

Note: parts of the new SMP parallel features are only available under Linux 64bit.

[1] D. H. Friese, N. O. C. Winter, P. Balzerowski, Raffael S., and C. Haettig, J. Chem. Phys. 136, 174106 (2012)
[2] A. Hesselmann, A. W. Goetz F. Della Sala, and Andreas Goerling, J. Chem. Phys. 127, 054102 (2007) 

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