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News and Announcements => News and Announcements => Topic started by: uwe on July 16, 2018, 04:37:46 PM

Title: Turbomole 7.3 released
Post by: uwe 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]

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 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,
  DOI: https://doi.org/10.1039/C4CP03502J (https://doi.org/10.1039/C4CP03502J)
  
  
• E. Caldeweyher, C. Bannwarth, S. Grimme, J. Chem. Phys., 147, 034112, (2017)
  Extension of the D3 dispersion coefficient model,
  DOI: https://doi.org/10.1063/1.4993215 (https://doi.org/10.1063/1.4993215)
  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
  DOI: https://doi.org/10.1021/acs.jctc.7b01115 (https://doi.org/10.1021/acs.jctc.7b01115)
  
  
• S. M.  Parker, D. Rappoport, F. Furche, J. Chem. Theory Comput., 14, 807-819, (2018)
  Quadratic Response Properties from TDDFT: Trials and Tribulations,
  DOI: https://doi.org/10.1021/acs.jctc.7b01008 (https://doi.org/10.1021/acs.jctc.7b01008)
  
  
• 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
  DOI: https://doi.org/10.1063/1.5022153 (https://doi.org/10.1063/1.5022153)
  
  
• 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
  DOI: https://doi.org/10.1021/acs.jctc.6b00720 (https://doi.org/10.1021/acs.jctc.6b00720)
  
  
• 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
  DOI: https://doi.org/10.1039/C8CP00643A (https://doi.org/10.1039/C8CP00643A)
  
  
• C. Holzer, W. Klopper, to be published