Semi-Empirical Quantum Chemistry (AM1, PM6, DFTB, xTB) L1-304

Computational ChemistryParameterized approximate QMδ=3 · standardL_DAG = 3📋 Stub — not mineable

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Unclaimed Principle — open for contribution

This Principle is declared in the catalog but has no reference solver, no pinned dataset, and is not registered on-chain. There is no reward pool. Submitting a cert against this Principle today will record the cert for reproducibility but pay zero PWM.

To claim it as a Bounty #7 contribution: open a PR adding (1) a reference solver, (2) ≥1 dataset pinned to IPFS, (3) updates to the L3 manifest with dataset CIDs. After verifier-agent triple-review, the founders' 3-of-5 multisig signs PWMRegistry.register() and the Principle becomes mineable.

Read the contribution guide →Open a claim issue →

Forward model E

p a r am e t er i z e d F oc k / H ami l t o nian w i t h e l e m e n t - s p ec i f i cco n s t an t s; S C F a s u s u a l

Semi-empirical methods: HF/DFT approximations with parameterized integrals (NDDO, DFTB, GFN-xTB); ~1000x faster than DFT.

L-DAG

E.parameterized_fock -> O.iter -> O.observables

E.parameterized_fockO.iterO.observables

Well-posedness W

Existence:: true
Uniqueness:: true
Stability:: conditional
κ:: 200

Well-posed once parameterized; out-of-domain systems fail silently.

Solvability C

Solver class:: MOPAC, AMBER-QM, xTB, DFTB+; with D3/D4 dispersion
Convergence rate q:: 2
Complexity:: principle-dependent

Specs (0)

No L2 specs registered yet for this principle.