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Releases: pyflosic/fodMC

fodMC release v.1.0.0

29 Jun 17:58
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Features

  • Efficient generation of Fermi-orbital descriptors
    • Generation typically takes seconds
  • Allows for any kind of bond arrangement to be initialized
    • One can distinguish different bond orders; important when the bond order is unclear (double bond, triple bonds, etc.)
  • Minimal input: User only needs to provide information about multiple bonds
    • All single bonds are automatically initialized
    • Lone FODs are initialized automatically. This usually works well, but there are cases where it doesn't.
    • Always double-check the generated guess!
  • Highly symmetry guesses
    • Trying to obtain the best possible starting guesses for FLO-SIC calculations
  • Periodic boundary conditions are available

Future developments

  • Better structural motifs for core FODs (especially for transitions metals and beyond); current understanding of these systems is limited.
  • Reduce/simplify user input