Author Topic: TURBOMOLE V7.8 released  (Read 4893 times)

uwe

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TURBOMOLE V7.8 released
« on: January 16, 2024, 02:13:33 PM »
TURBOMOLE V7.8 has been released (December 2023)

see https://www.turbomole.org/turbomole/release-notes-turbomole-7-8/


New features

Enhancements 

  • Improved parallel (OpenMP) performance of periodic DFT (riper)
  • Simplified COSMO input (automatic selection of dielectric constant and refractive index based on solvent name for many solvents)
  • Add soscal throughout all spin-orbit features in ridft, rdgrad, escf, mpshift, riper
  • Automatic orbitalshift for 2c SCF (previously automatic was read but ignored, i.e. closedshell shift was used) https://arxiv.org/abs/2305.03817
  • Superposition of atomic densities: Hückel occupation https://arxiv.org/abs/2305.03817
  • Automatic selection of isotopes for NMR and EPR according to experimental standards
  • New flag $epr for simultaneous calculation of all EPR properties (HFC, g-tensor, EFG/NQI, ZFS) with restart option
  • Compatibility with the “treams” package for the simulation of multiscale and photonic devices https://github.com/tfp-photonics/treams/tree/main
  • Further improved seminumerical algorithms, improved available small grids
  • All GW and BSE functionality is now fully available on GPUs
  • Basis Sets:
    • addition of pob-DZVP-rev2 and pob-TZVP-rev2 basis sets and the corresponding ECPs, useful for periodic DFT calculations with riper
    • Dyall basis sets for the light elements
    • added all basis sets and ECPs of Dolg
    • restructured basen library for ECPs
  • Fixes:
    • fix NICS output for large distances and correct wording
    • fix libxc output with D3 in aoforce
    • fixed input for pseudospectral methods in mpshift, redirects to senex
    • improved GIMIC interface, i.e. delete files which are not needed for GIMIC Version 2
    • fixed memory leaks for LHF gradients
    • fix DFT grids with fullshell in mpshift
    • fix simultaneous use of $esenex and LHF in mpshift
    • fix keyword $intsdebug
    • fixed memory leaks in evib

TmoleX

  • New method GW and excitation energies based on GW using BSE (Bethe-Salpeter Equations) available in the graphical user interface
  • List of files to copy back from external runs is now customizable
  • When working with several displays which use different scaling factors, users experienced issues with incorrect sizing of dialogs and missing scrollbars. These issues have been fixed and the UI should appear appropriately
  • The default fonts and font sizes of the Solvation Chemistry application UIs was changed for better readability if scaling of the display is used
  • The following third party libraries have been updated to a newer and/or bugfixed version: jogl library from 2.4.0 to 2.5.0-rc  ; CDK library from 2.7.1 to 2.8 ; Synthetica from 3.4.1 to 3.5.0 ; gson from 2.9.0 to 2.10.1 ; MariadbClient from 2.7.2 to 3.1.4 ; SQLite library 3.36.0.3 to 3.42.0.0 ; POI library from 5.2.2 to 5.2.3