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News and Announcements => News and Announcements => Topic started by: uwe on July 10, 2020, 06:25:31 PM

Title: TURBOMOLE 7.5 released
Post by: uwe on July 10, 2020, 06:25:31 PM

TURBOMOLE V7.5 has been released (July 2020)

New features

• DFTin general
  
  • Range-separated hybrid functionals in all modules
  • Non-local correlation functionals (VV10)
  • Updated version of LibXC (5.0.0 pre-version)
• Periodic boundary conditions DFT
  
  • Hybrid functionals (including range-separated CAM-B3LYP and HSE) energies with periodic boundary conditions
• Coupled Cluster (PNO, BCCD)
  
  • Near-linear scaling paired natural orbital coupled cluster PNO-CCSD(T) energies for closed and open shell cases
  • Explicitly correlated Brueckner Coupled-Cluster BCCD(T)-F12 energies for closed (RHF) and open shells (UHF)
• TDDFT, GW and Bethe-Salpeter
  
  • Damped response in one and two component TDDFT and GW-BSE  [ https://doi.org/10.1080/00268976.2020.1755064 (https://doi.org/10.1080/00268976.2020.1755064) ]
  • Meta-GGA functionals for TDDFT gradients
• RPA
  
  • Total energies from generalized Kohn-Sham semi-canonical projected random phase approximation (RPA) method  [ https://doi.org/10.1103/PhysRevA.99.012518 (https://doi.org/10.1103/PhysRevA.99.012518) ]
• NMR (shieldings and spin-spin coupling)
  
  • Nuclear spin-spin coupling constants (all terms) at HF and DFT level
  • Local hybrid functionals for NMR chemical shieldings [ https://doi.org/10.1021/acs.jctc.9b00944 (https://doi.org/10.1021/acs.jctc.9b00944) ] 
• Relativistic methods and properties
  
  • Two-component polarizabilites (with picture-change correction for DKH, BSS, and X2C including DLU)  [ https://doi.org/10.1080/00268976.2020.1755064 (https://doi.org/10.1080/00268976.2020.1755064) ]
  • Two-component single point energy calculations with electric field (with picture-change correction for DKH, BSS, and X2C including DLU, not for proper)  [ https://doi.org/10.1080/00268976.2020.1755064 (https://doi.org/10.1080/00268976.2020.1755064) ]
  • Scalar-relativistic X2C basis set gradients   [ http://dx.doi.org/10.1039/C9CP02382H (http://dx.doi.org/10.1039/C9CP02382H) ]
  • Meta-GGA functionals for two-component calculations
• DFT local hybrids
  
  • Two-component local hybrids for RI-DFT energies  [ https://doi.org/10.1021/acs.jctc.9b00911 (https://doi.org/10.1021/acs.jctc.9b00911) ]
  • Two-component local hybrids for TDDFT excited states and UV/Vis spectra   [ https://doi.org/10.1080/00268976.2020.1755064 (https://doi.org/10.1080/00268976.2020.1755064) ]
  • Local hybrid functionals for TDDFT gradients   [ https://doi.org/10.1021/acs.jctc.9b00659 (https://doi.org/10.1021/acs.jctc.9b00659) ]
  • Local hybrid functionals for NMR chemical shieldings   [ https://doi.org/10.1021/acs.jctc.9b00944 (https://doi.org/10.1021/acs.jctc.9b00944) ]
• CD spectra
  
  • Gauge-invariant ECD spectra (electronic circular dichroism)  [ https://doi.org/10.1002/cphc.202000072 (https://doi.org/10.1002/cphc.202000072) ]
• New methods
  
  • Finite magnetic fields within the Hartree-Fock method, with/without RI-JK  [ https://doi.org/10.1080/00268976.2020.1736675 (https://doi.org/10.1080/00268976.2020.1736675) ]
  • Augmented Roothaan–Hall method as solver for HF and DFT
• New module
  
  • Colour prediction tool for calculated and measured spectra

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