Pith Number

pith:E7J2RH56

pith:2023:E7J2RH56UE47AULVLXYXVKNIPS

1 verified not anchored not stored refs pending

Transition moments for STEOM-CCSD with core triples

Devin A. Matthews, Megan Simons

Transition moments for core-excited states improve when core triple excitations are added to STEOM-CCSD.

arxiv:2304.06583 v1 · 2023-04-13 · physics.chem-ph

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\usepackage{pith}
\pithnumber{E7J2RH56UE47AULVLXYXVKNIPS}

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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

We derived transition moments for core-excited states with core triple excitations, including both ground-to-core-excited and valence-to-core-excited transitions. The improvement of the computed transition moments of the CVS-STEOM-CCSD+cT method is compared to standard CVS-STEOMEE-CCSD and CVS-EOMEE-CCSD for our previously published small molecule benchmark set.

C2weakest assumption

That the small-molecule benchmark set and the chosen error metric are sufficient to establish that the core-triples correction systematically improves transition moments for the broader class of core-excited states the method targets.

C3one line summary

Transition moments for core-excited states are derived and implemented for CVS-STEOM-CCSD with core triples, showing improved agreement with experiment over CVS-STEOM-CCSD and CVS-EOM-CCSD on a small-molecule benchmark.

Formal links

2 machine-checked theorem links

Receipt and verification

First computed	2026-05-17T23:39:21.720330Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

27d3a89fbea139f051755df17aa9a87cb1aafd61c297c9c39f62ed0e10f0f27a

Aliases

arxiv: 2304.06583 · arxiv_version: 2304.06583v1 · doi: 10.48550/arxiv.2304.06583 · pith_short_12: E7J2RH56UE47 · pith_short_16: E7J2RH56UE47AULV · pith_short_8: E7J2RH56

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/E7J2RH56UE47AULVLXYXVKNIPS \
  | 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: 27d3a89fbea139f051755df17aa9a87cb1aafd61c297c9c39f62ed0e10f0f27a

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "5b9f64a634fb020583e8c561ac21a7f6d378fda037bcfc42b0549c9ff28e16d8",
    "cross_cats_sorted": [],
    "license": "",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2023-04-13T14:45:58Z",
    "title_canon_sha256": "f2298973420839a12fd0959f6752471d7bdf0e9a42d89c8dfafcf936917e1d67"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2304.06583",
    "kind": "arxiv",
    "version": 1
  }
}