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Ferrocene ground-state force field

The canonical Ferrocene profile is Wahlers Chapter 4: seven ground-state training structures plus four scans. TS1–TS7 are archive labels, not transition-state semantics.

Source and membership

  • Article: Wahlers et al., J. Org. Chem. 2022, 87, 12334–12341 (Zotero SXWNJTQ2).
  • Derivation: Wahlers, Ph.D. Dissertation, University of Notre Dame, 2021, Chapter 4, 10.7274/k930bv76q4n (Zotero AAZ6I5V3).
  • Training structures: exactly seven Gaussian logs, TS1–TS7, all ground_state.
  • Additional fitting data: four numerical scans described by the source but absent from the recovered archive.
  • Composition: four OPT blocks over a caller-supplied MM3 base.

Current claims

The generated Ferrocene profile/start records give the current claim, membership, target dispositions, and blockers for each starting point separately. The source evidence explains the seven-case partial problem, absent numerical scans, and unproven D1 dummy topology/frozen partition.

The provisionable row explicitly excludes Fe from nonbonded pairs because the source OPT file has no Fe vdW row. It does not invent D1 dummy topology.

Run

python examples/publication/ferrocene/run.py \
  --supporting-info /path/to/publication-data \
  --mm3-base /path/to/mm3_base.fld \
  --output-root /path/to/output \
  --bounded-ci

The script permits only the published start and reports both scan and QFUERZA blockers in its JSON output.