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Release 1.0.0

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@reiher-research-group reiher-research-group released this 25 Jan 18:43

Following features are contained in the initial release of Kiwi:

  • Hartree--Fock optimization with the following algorithms:
    • Alternating SCF
    • Serial SCF
    • BFGS
    • Trust region optimization:
      • Newton
      • ARH
  • Printing of FCIDUMP files for electronic and nuclear-electronic systems.
  • Writing of orbital and particle densities on disk.