Author Topic: TURBOMOLE 7.5 released  (Read 244 times)

uwe

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TURBOMOLE 7.5 released
« on: July 10, 2020, 06:25:31 pm »
TURBOMOLE V7.5 has been released (July 2020)

New features
Efficiency:
  • Pseudospectral methods for TDDFT energy and gradients and for vibrational frequency calculations
  • Reduction of memory demands and computation time in semi-numerical schemes for calculation of Hartree-Fock exchange
  • Optimized OpenMP parallelization in all modules, reworked XC parts and two-electron integral (derivative) routines
  • Improved convergence for solver in mpshift
  • Difference density approach in two-component calculations
Usability:
  • First version of simple input files (without usage of define) for automated or scripted workflows
  • Easy use of nuclear independent chemical shieldings NICS at all levels of mpshift
  • Automated workflow for the calculation of reduction/oxidation potential functions
  • New tool to predict colour from calculated or measured spectra 
  • TmoleX 4.6 now supports
    • Spin-Spin coupling constants
    • Visualization of transition orbitals using TDDFT
    • Hybrid functionals for DFT periodic boundary condition energies
    • Unrestricted PNO-CCSD(T) calculations
    • Warnings for typical inconsistencies during input generation