L1 ⚛ L1-296 ⊙ Testnet

Post-Hartree-Fock Correlated Methods (MP2, CCSD, CI)

Computational Chemistry · Electron correlation beyond mean-field

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⬇ L1-296.md

# ⚛ L1 Principle — Post-Hartree-Fock Correlated Methods (MP2, CCSD, CI) **ID:** `L1-296` · **Status:** ⊙ Testnet (genesis catalog) > **🌐 Domain:** Computational Chemistry — *Electron correlation beyond mean-field* > **🎯 Problem class:** nonlinear inverse · **🧮 Solution space:** correlated wavefunction > **📡 Carrier:** electron · **🌫 Noise:** gaussian > **⚖ Difficulty (δ):** 10 · **⛓ Block:** 41554113 --- ## 🧠 1. Introduction **Post-Hartree-Fock Correlated Methods (MP2, CCSD, CI)** is a **nonlinear inverse problem** whose unknown lives in **correlated wavefunction** space, within the **Electron correlation beyond mean-field** sub-domain of **Computational Chemistry**. Measurements consist of electrons collected by an electron detector via a **high accuracy quantum chem** sensing mechanism. The forward operator applies, in order: E · hf reference operator; E · correlation expand operator; computes eigen-pairs of a linear operator; O · correlated energy operator. Observations are corrupted by additive Gaussian noise. Formally well-defined; convergence with basis slow (1/N^3 for CCSD); scaling N^6-N^7 limits size. ## ⚙ 2. Forward Model Physical chain: **x** → E · hf reference → E · correlation expand → O · correlated energy → **y** (detector). ``` y = `O.correlated_energy` `E.correlation_expand` `E.hf_reference` x + n, n ~ 𝒩(0, σ²) ``` **Measurement DAG:** | Primitive | What it does | |---|---| | `E.hf_reference` | E · hf reference operator | | `E.correlation_expand` | E · correlation expand operator | | `O.correlated_energy` | O · correlated energy operator | **🛠 Solver components** _(used inside the solver, not in the forward equation)_: | Primitive | What it does | |---|---| | `E.eigensolve` | Computes eigen-pairs of a linear operator | ## 🔬 3. Physics Fingerprint | Property | Value | |---|---| | Domain | Computational Chemistry | | Sub domain | Electron correlation beyond mean-field | | Carrier | electron | | Problem class | nonlinear_inverse | | Solution space | correlated_wavefunction | | Noise model | gaussian | | Integration axis | spatial | | Difficulty delta | 10 | | L dag | 4 | ## 📡 4. Measurement Model Formally well-defined; convergence with basis slow (1/N^3 for CCSD); scaling N^6-N^7 limits size. | Metric | Value | |---|---| | Metric | reaction_energy_error_kcal_mol | | Secondary | barrier_height_error_kcal_mol | ## 📏 5. Operating Range (Ω) **Center problem class:** `post_hartree_fock` · **Forward operator:** `ccsd_forward` **Center point:** | Parameter | Unit | Value | |---|---|---| | Basis | — | cc-pVTZ | | Method | — | CCSD(T) | | N basis | — | 200 | | N electrons | — | 10 | **Allowed bounds:** | Parameter | Unit | Range | |---|---|---| | Basis | — | cc-pVDZ, cc-pVTZ, cc-pVQZ, aug-cc-pV5Z | | Method | — | MP2, CCSD, CCSD(T), CCSDT | | N basis | — | 20 – 5000 | | N electrons | — | 2 – 300 | ## 🎯 6. Tolerance (ε) **Center tolerance:** reaction E <= 1 kcal/mol | Metric | Range | |---|---| | Reaction energy error kcal mol | 0.1 – 10 | ## ⚖ 7. Hardness Function Hardness scales as **`epsilon_fn`** on **reaction_energy_error_kcal_mol**, with κ = `2000` and δ = `10`. ## 💾 8. Reference Dataset - **primary** · weight 1.0 · IPFS _(not pinned yet)_ ## 9. On-chain Registration - **Chain hash:** `0x01658dc151f6d139d29d971bca48fa8fa669fe9c80eace9009eaa01a54eba56f` - **Chain tx hash:** `0x17f0891fa6bab85ce815135bd16199b6002d65983ecea9973d5cbfebc22d940a` - **Chain block:** `41554113` --- ## File Mapping This bundle consists of: `L1-296.md`, `L1-296.json`. | File | Role | How to regenerate | |------|------|-------------------| | `L1-296.md` | Source of truth — edit this | Human or LLM | | `L1-296.json` | Structured metadata for the registry | LLM regenerates from the sections above | **Prompt for your LLM after editing this Markdown:** > Read the attached Markdown. Regenerate the sibling `.json` so every field matches. > Preserve the schema documented in the rows above. > Output each file in its own fenced code block tagged with the filename. > Output only the JSON object. _This Markdown was auto-synthesized from the catalog row for `L1-296`._ _Edit it, regenerate the JSON, and submit at [/submit](/submit) to claim the artifact._

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L2-296-001 Post-Hartree-Fock Correlated Methods (MP2, CCSD, CI) Mismatch-Only Spec

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📋 JSON metadata

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  "chain_block": 41554113,
  "chain_hash": "0x01658dc151f6d139d29d971bca48fa8fa669fe9c80eace9009eaa01a54eba56f",
  "chain_tx_hash": "0x17f0891fa6bab85ce815135bd16199b6002d65983ecea9973d5cbfebc22d940a",
  "domain": "Computational Chemistry",
  "hardness_fn": {
    "delta": 10,
    "kappa": 2000,
    "metric": "reaction_energy_error_kcal_mol",
    "type": "epsilon_fn"
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    "metric": "reaction_energy_error_kcal_mol",
    "regime": "Formally well-defined; convergence with basis slow (1/N^3 for CCSD); scaling N^6-N^7 limits size.",
    "secondary": "barrier_height_error_kcal_mol"
  },
  "physics_fingerprint": {
    "L_DAG": 4.0,
    "carrier": "electron",
    "difficulty_delta": 10,
    "domain": "Computational Chemistry",
    "integration_axis": "spatial",
    "noise_model": "gaussian",
    "primitives": [
      "E.hf_reference",
      "E.correlation_expand",
      "E.eigensolve",
      "O.correlated_energy"
    ],
    "problem_class": "nonlinear_inverse",
    "sensing_mechanism": "high_accuracy_quantum_chem",
    "solution_space": "correlated_wavefunction",
    "sub_domain": "Electron correlation beyond mean-field",
    "title": "Post-Hartree-Fock Correlated Methods (MP2, CCSD, CI)"
  },
  "size_tiers": {
    "allowed_forward_operators": [
      "ccsd_forward"
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    "allowed_omega_dimensions": [
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      "N_basis",
      "method",
      "basis"
    ],
    "allowed_problem_classes": [
      "post_hartree_fock"
    ],
    "center_spec": {
      "epsilon_fn_center": "reaction E \u003c= 1 kcal/mol",
      "forward_operator": "ccsd_forward",
      "input_format": "measurement_only",
      "omega": {
        "N_basis": 200,
        "N_electrons": 10,
        "basis": "cc-pVTZ",
        "method": "CCSD(T)"
      },
      "problem_class": "post_hartree_fock"
    },
    "epsilon_bounds": {
      "reaction_energy_error_kcal_mol": [
        0.1,
        10
      ]
    },
    "omega_bounds": {
      "N_basis": [
        20,
        5000
      ],
      "N_electrons": [
        2,
        300
      ],
      "basis": [
        "cc-pVDZ",
        "cc-pVTZ",
        "cc-pVQZ",
        "aug-cc-pV5Z"
      ],
      "method": [
        "MP2",
        "CCSD",
        "CCSD(T)",
        "CCSDT"
      ]
    }
  },
  "staked_pwm": 0.0,
  "status": "testnet",
  "sub_domain": "Electron correlation beyond mean-field",
  "title": "Post-Hartree-Fock Correlated Methods (MP2, CCSD, CI)"
}

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