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Release 6.0.0
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@reiher-research-group reiher-research-group released this 12 Aug 04:51
· 4 commits to master since this release
6.0.0
f198b18

Changes:

  • Newton Trajectory: Added new extraction options and improved eta bonds in NT2
  • Added more solvents for the Turbomole input creator
  • Added the Pauling electronegativity scale. This is available through the ElementInfo.
  • Added solvate function to place any mixture of solvents around solute.
  • PeriodicSystem canonicalizes the given PeriodicBoundaries to ensure read/write stability
  • Calculators:
    • For the Turbomole calculator, allow the SCF damping value to be specified exactly (instead of predefined
      settings "default", "low", "medium", and "high")
    • Add "PBEH-3C" and "B97-3C" as supported method families for the ORCA calculator
  • Settings for placing solvent molecules are summarized in SolventPlacementSettings, all solvate functions
    take only this structure as input. This change is not backwards compatible.
  • Code deduplication
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