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Turbomole Update

 

There is a new Turbomole release

TURBOMOLE has been developed to provide a fast and stable code to treat molecules for industrial application. With the TUBROMOLE implementation of RI-DFT, one of the fastest DFT methods will be available at your fingertips.

TURBOMOLE V7.3 (July 2018) New features:

  • PNO-CCSD(T0) and PNO-CCSD(T) energies for closed-shell systems [1]
  • new DFT-D4 dispersion correction based on xTB [2]
  • modernized NMR (with RI-J, COSMO, meta-GGAs, low-order scaling HF-exchange, SMP parallelization) [3]
  • VCD spectra using COSMO
  • periodic DFT with larger basis sets (treatment of linear dependency)
  • two-photon absorption cross sections and analytic frequency-dependent hyperpolarizabilities with TDDFT/TDHF [4]
  • X2C gradients for 1- and 2-component DFT, full X2C and DLU-X2C [5]
  • vibronic absorption/emission spectra (new module: radless) [6]
  • CC2 vertical excited states with COSMO [7]
  • NTO (natural transition orbitals) for TDDFT
  • RI-GW based on dRPA (very fast GW and BSE) [8]

Efficiency:

  • GW and Bethe-Salpeter based on fast dRPA
  • support of RI-J and linear scaling HF exchange in NMR calculations
  • PNO-MP2 closed shell energy calculations significantly more efficient

Usability:

  • new scripts for parallel execution which recognize the most frequently used queuing systems

TmoleX (4.4) now supports:

  • PNO-MP2, PNO-CCSD, PNO-CCSD(T0) and PNO-CCSD(T)
  • DFT-D4 dispersion correction
  • X2C relativistic two-component treatment for spin-orbit coupling terms, and new X2C basis sets
  • Fukui indices and functions (calculation and visualization)
  • movie exports to mp4 file format
  • B97-3c functional

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