Author Topic: Turbomole 7.3 released  (Read 4208 times)


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Turbomole 7.3 released
« on: July 16, 2018, 04:37:46 pm »
TURBOMOLE V7.3 has been released (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]
  • 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
  • new scripts for parallel execution which recognize the most frequently used queuing systems
  • TmoleX 4.4 now supports
    • 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 files
    • B97-3c functional

  • G. Schmitz, C. Hättig, D. Tew, Phys. Chem. Chem. Phys. 16, 22167-22178 (2014),
    Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems,

  • E. Caldeweyher, C. Bannwarth, S. Grimme, J. Chem. Phys., 147, 034112, (2017)
    Extension of the D3 dispersion coefficient model,
    E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Grimme, J.Chem. Phys. 2018, in progress.
    C. Bannwarth, S. Ehlert, S. Grimme, J. Chem. Theory Comput. 2018, in progress.

  • K. Reiter, F. Mack, F. Weigend, J. Chem. Theory Comput.,  14(1), 191-197, (2018)
    Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency

  • S. M.  Parker, D. Rappoport, F. Furche, J. Chem. Theory Comput., 14, 807-819, (2018)
    Quadratic Response Properties from TDDFT: Trials and Tribulations,

  • Y. J. Franzke, N. Middendorf, F. Weigend, J. Chem. Phys., 148, 104110, (2018)
    Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory

  • E. Tapavicza, F. Furche, D. Sundholm, J. Chem. Theory Comput., 12(10), 5058-5066, (2016)
    Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion

  • S. K. Khani, A. M. Khah, C. Haettig, Phys. Chem. Chem. Phys., 20, 16354-16363, (2018)
    COSMO-RI-ADC(2) excitation energies and excited state gradients

  • C. Holzer, W. Klopper, to be published