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pith:QJ56JVHE

pith:2026:QJ56JVHEWNRJAKBFT37EJEJSDF

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Data-driven complete basis set limit estimates from a minimal auxiliary basis

Gabriel Klassen, Guido Falk von Rudorff, Nicolas Grimblat

A pairwise interaction model plus minimal CABS baseline and kernel ridge regression estimates the complete basis set limit from a single minimal-basis calculation.

arxiv:2605.15927 v1 · 2026-05-15 · physics.chem-ph

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Claims

C1strongest claim

We propose combining a pairwise interaction model with a minimal complementary auxiliary basis set (CABS) baseline to estimate the CBS energy from a single quantum chemistry calculation in a minimal basis set via Kernel-Ridge-Regression (KRR), which is more efficient than both direct and Δ-machine learning.

C2weakest assumption

The leading-order basis-set incompleteness effects are sufficiently captured by the pairwise interaction model plus minimal CABS baseline so that the KRR correction trained on standard representations can generalize without large systematic residuals.

C3one line summary

Kernel ridge regression with Chebyshev polynomial local kernels estimates CBS limit energies from single minimal-basis calculations using a minimal CABS physical baseline.

References

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[1] Using 131554 data points available in the GDB- BSIE dataset, we obtained an optimalαvalue of 5.34 (Fig- ure 5) 2048

[2] T. H. Dunning, Gaussian basis sets for use in correlated molecu- lar calculations. I. The atoms boron through neon and hydrogen, The Journal of Chemical Physics90, 1007 (1989) 1989

[3] T. Helgaker, W. Klopper, H. Koch, and J. Noga, Basis-set con- vergence of correlated calculations on water, The Journal of Chemical Physics106, 9639 (1997) 1997

[4] Z.-k. Xi, Y .-h. Ding, and X. Tian, Building a New Platform for Significantly Improving Performance of Hartreeâ C“Fock and CCSD(T) Correlation Energy Based on Two-Point Com- plete Basis Set Extrapolat 2024

[5] A. Halkier, T. Helgaker, P. JÃ¸rgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Basis-set convergence in correlated calculations on Ne, N2, and H2O, Chemical Physics Letters 286, 243 (1998) 1998

Cited by

1 paper in Pith

Property-Specific Molecular Representations via Feature-Space Transfer Compression

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First computed	2026-05-20T00:01:45.437473Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

827be4d4e4b3629028259efe449132194718a5c9e3773416c6e70169bdcd3ee0

Aliases

arxiv: 2605.15927 · arxiv_version: 2605.15927v1 · doi: 10.48550/arxiv.2605.15927 · pith_short_12: QJ56JVHEWNRJ · pith_short_16: QJ56JVHEWNRJAKBF · pith_short_8: QJ56JVHE

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curl -sH 'Accept: application/ld+json' https://pith.science/pith/QJ56JVHEWNRJAKBFT37EJEJSDF \
  | 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: 827be4d4e4b3629028259efe449132194718a5c9e3773416c6e70169bdcd3ee0

Canonical record JSON

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    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2026-05-15T13:08:58Z",
    "title_canon_sha256": "c3c130c607ad1a061d01e924b9c92983d3b9b83d804635226dcdf483f4f2aa8b"
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