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opensic/fodMC: fodMC release v.1.1.1

Authors: Trepte, Kai; Schwalbe, Sebastian;

opensic/fodMC: fodMC release v.1.1.1

Abstract

https://gitlab.com/opensic/fodMC Features Efficient generation of Fermi-orbital descriptors Generation within seconds Allows for any kind of bond arrangement to be initialized Distinguish different bond orders according to Lewis or Linnett double-quartet theory Minimal input: Only the information about multiple bonds needs to be provided 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 Improve the quality of FOD starting guesses for FLO-SIC calculations Periodic boundary conditions are available Set defaults for transition metals New variable core_updn pair_core: Pairs UP and DN core FODs invert_core: Inverts UP and DN core FODs Future developments Reduce/simplify user input Core FODs for transition metals; current understanding of these systems is limited

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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