Published January 25, 2023 | Version 1.0.0
Software Open

qcscine/kiwi: Release 1.0.0

Authors/Creators

  • 1. Laboratory of Physical Chemistry, ETH Zurich

Description

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.

Files

qcscine/kiwi-1.0.0.zip

Files (2.2 MB)

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md5:b680ff8e3613b3bf8e3559d09351b953
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Additional details

Related works

Is supplement to
https://github.com/qcscine/kiwi/tree/1.0.0 (URL)