Pith Number

pith:7YDVFRJE

pith:2022:7YDVFRJEFNR77O57DAVWQEG367

1 verified not anchored not stored refs pending

Transition-Potential Coupled Cluster II: Optimization of the Core Orbital Occupation Number

Devin A. Matthews, Megan Simons

Element-specific fractional core occupations let transition-potential coupled cluster match experimental x-ray absorption spectra of nucleobases with smaller overall shifts than standard EOM-CCSD.

arxiv:2204.05425 v1 · 2022-04-11 · physics.chem-ph

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\usepackage{pith}
\pithnumber{7YDVFRJEFNR77O57DAVWQEG367}

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Record completeness

1 Bitcoin timestamp

2 Internet Archive

✓ Author claim 1 verified · sign in to claim

Megan Simons orcid verified

4 Citations open

5 Replications open

✓ Portable graph bundle live · download bundle · merged state

The bundle contains the canonical record plus signed events. A mirror can host it anywhere and recompute the same current state with the deterministic merge algorithm.

Claims

C1strongest claim

TP-CCSD reproduces the valence region well and requires smaller overall energy shifts in comparison to EOM-CCSD, while also improving on the relative position and intensities of several absorption peaks.

C2weakest assumption

That an element-specific but molecule-independent fractional occupation λ optimized on atomic or small-molecule data remains optimal for larger organic molecules such as adenine and thymine.

C3one line summary

Element-specific optimization of the fractional occupation λ in TP-CCSD reduces energy shifts and improves valence-region peak positions and intensities for K-edge spectra of adenine and thymine.

Formal links

1 machine-checked theorem link

Receipt and verification

First computed	2026-05-17T23:39:21.667971Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

fe0752c5242b63ffbbbf182b6810dbf7f5e46fbbf28f3cc40f89e1c5531335cf

Aliases

arxiv: 2204.05425 · arxiv_version: 2204.05425v1 · doi: 10.48550/arxiv.2204.05425 · pith_short_12: 7YDVFRJEFNR7 · pith_short_16: 7YDVFRJEFNR77O57 · pith_short_8: 7YDVFRJE

Agent API

Resolver JSON Graph JSON Events JSON Schema Signing key

Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/7YDVFRJEFNR77O57DAVWQEG367 \
  | jq -c '.canonical_record' \
  | python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: fe0752c5242b63ffbbbf182b6810dbf7f5e46fbbf28f3cc40f89e1c5531335cf

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "24774297cd7edd6f3206242cf7b120331f896dbb5fc278ae0929e2ce9f5c39a3",
    "cross_cats_sorted": [],
    "license": "",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2022-04-11T22:05:51Z",
    "title_canon_sha256": "24262f9e5c869a9f013ef970797d4cded4e0be772b17e0045b4ba1b4b953f032"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2204.05425",
    "kind": "arxiv",
    "version": 1
  }
}