Pith Number

pith:A4V2QNWN

pith:2022:A4V2QNWNOFXRMZYKD56MUBLUMU

1 verified not anchored not stored refs pending

Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory

Devin A. Matthews, Megan Simons

Including triples only in the core ionization step of STEOM yields K-edge excitation energies nearly as accurate as full triples methods.

arxiv:2203.09491 v1 · 2022-03-17 · physics.chem-ph

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\usepackage{pith}
\pithnumber{A4V2QNWNOFXRMZYKD56MUBLUMU}

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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

CVS-STEOMEE-CCSD+cT significantly improves on CVS-EOMEE-CCSD and unmodified CVS-STEOMEE-CCSD when compared to full CVS-EOM-CCSDT for K-edge core-excitation energies.

C2weakest assumption

That restricting triples to the core-ionization step captures the dominant orbital-relaxation effect without needing triples in the valence excitation manifold.

C3one line summary

CVS-STEOMEE-CCSD+cT recovers most of the accuracy gain from full triples for core-excitation energies at lower cost by restricting triples to the core-ionization calculation.

Receipt and verification

First computed	2026-05-17T23:39:21.702905Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

072ba836cd716f16670a1f7cca0574650dfcb5f4a12ccf64deaf996dfb304a7b

Aliases

arxiv: 2203.09491 · arxiv_version: 2203.09491v1 · doi: 10.48550/arxiv.2203.09491 · pith_short_12: A4V2QNWNOFXR · pith_short_16: A4V2QNWNOFXRMZYK · pith_short_8: A4V2QNWN

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/A4V2QNWNOFXRMZYKD56MUBLUMU \
  | 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: 072ba836cd716f16670a1f7cca0574650dfcb5f4a12ccf64deaf996dfb304a7b

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "f48932d6f9a488f4835d52395d845c1d6973dffc149e6a60b9f3a90694598b3f",
    "cross_cats_sorted": [],
    "license": "",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2022-03-17T17:42:41Z",
    "title_canon_sha256": "d515f11aca3150c0f239076e17641d5f0b6efd00bf27dafe92e135293d11c896"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2203.09491",
    "kind": "arxiv",
    "version": 1
  }
}