Pith Number

pith:7WQ27QLG

pith:2020:7WQ27QLGZHBQUHEEO4P2OGFLJD

1 verified not anchored not stored refs pending

Transition-Potential Coupled Cluster

Devin A. Matthews, Megan E. Simons

Transition-potential reference orbitals remove the dominant relaxation error from core-hole spectra calculations at EOM-CCSD cost.

arxiv:2011.03595 v1 · 2020-11-06 · physics.chem-ph

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\usepackage{pith}
\pithnumber{7WQ27QLGZHBQUHEEO4P2OGFLJD}

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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(1/2) essentially eliminates the orbital relaxation error and achieves the same level of accuracy for core-hole spectra as is typically expected of EOM-CCSD in the valence region.

C2weakest assumption

That the transition-potential reference orbitals chosen with a 1/2 core-hole occupation are sufficient to capture the dominant relaxation effects across the tested first-row molecules without needing further correlation or orbital optimization.

C3one line summary

TP-CCSD(1/2) removes orbital relaxation error in core-hole spectra by using half-electron transition-potential reference orbitals, delivering valence-region accuracy for x-ray absorption at EOM-CCSD cost.

Formal links

2 machine-checked theorem links

Receipt and verification

First computed	2026-05-17T23:39:21.694586Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

fda1afc166c9c30a1c84771fa718ab48d6f329723fc7c0b2933d245f94154e24

Aliases

arxiv: 2011.03595 · arxiv_version: 2011.03595v1 · doi: 10.48550/arxiv.2011.03595 · pith_short_12: 7WQ27QLGZHBQ · pith_short_16: 7WQ27QLGZHBQUHEE · pith_short_8: 7WQ27QLG

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/7WQ27QLGZHBQUHEEO4P2OGFLJD \
  | 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: fda1afc166c9c30a1c84771fa718ab48d6f329723fc7c0b2933d245f94154e24

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "e75af69410dac254ca2c3a03bd729df6c150202c9c436465fdbf72dae6bfbc0b",
    "cross_cats_sorted": [],
    "license": "",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2020-11-06T21:02:25Z",
    "title_canon_sha256": "2e59602acbc61a2325b92b987915388bef79f0453410893c60592b887cf4d15d"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2011.03595",
    "kind": "arxiv",
    "version": 1
  }
}