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chem-dft-orca-advanced-calculation
Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more.
Ringkasan
Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more.
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Advanced ORCA Calculation
Goal
Enable advanced ORCA quantum chemistry calculations by constructing a custom ORCA input file from scratch. This skill covers methods and features not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF settings, NMR/EPR properties, and more.
[!IMPORTANT] For standard DFT single-point calculations (energy, gradients, Hessian), use the singlepoint skill instead. For geometry optimization, use the optimization skill. This skill is for cases where those wrappers do not expose the needed method or settings.
1. Prerequisites
- Conda environment:
orca-agentwithaseinstalled (SCINE not required for this skill) - ORCA binary: The environment variable
ORCA_BINARY_PATHmust point to the ORCA executableexport ORCA_BINARY_PATH=/path/to/orca - ORCA documentation: Consult the ORCA 6.1 tutorials for method-specific input syntax, keyword blocks, and recommended settings
2. Workflow
Step 1: Understand the user's request
Identify the target method, property, and system. Determine which ORCA keywords and blocks are needed. If unsure, consult the tutorials linked above for the specific method.
Step 2: Write the ORCA input file
Create a .inp file following ORCA input syntax. Every input file should include:
Mandatory elements:
- A keyword line starting with
!specifying the method, basis set, and job type - A
*xyzfileentry referencesing an external .xyz file
Strongly recommended elements:
%pal nprocs N end: parallelization (always set this to avoid single-core runs)%maxcore M: memory per core in MB (e.g. 4000 for 4 GB per core)
Example — TD-DFT excited states:
! B3LYP def2-TZVP TightSCF
%pal nprocs 4 end
%maxcore 4000
%tddft
NRoots 10
MaxDim 5
end
* xyzfile 0 1 molecule.xyz
Example: DLPNO-CCSD(T) single point:
! DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C TightSCF
%pal nprocs 8 end
%maxcore 4000
* xyzfile 0 1 molecule.xyz
Example: Geometry optimization with frequency calculation:
! B3LYP def2-TZVP D3BJ Opt Freq TightSCF
%pal nprocs 4 end
%maxcore 4000
* xyzfile 0 1 molecule.xyz
Example: CASSCF multi-reference:
! CASSCF def2-TZVP
%pal nprocs 4 end
%maxcore 8000
%casscf
nel 6
norb 6
nroots 3
end
* xyzfile 0 1 molecule.xyz
[!TIP] When using an external
.xyzfile with* xyzfile charge mult filename.xyz, the.xyzfile must be placed in the same directory where ORCA runs (the--output_dir).
Step 3: Run the calculation
# Env: orca-agent
python .agent/skills/chem-dft-orca-advanced-calculation/scripts/run_orca_input.py \
--input_file calculation.inp \
--output_dir research/my_project/advanced_calc
The script will:
- Validate basic input structure and warn about missing
%pal/%maxcore - Copy the input file to the output directory
- Execute ORCA and capture all output
- Parse the final electronic energy from the output
- Save a
calculation_results.jsonsummary
Step 4: Parse results
For standard energies, the runner script already extracts the final energy. For other properties, use the dedicated parser:
# Env: orca-agent
python .agent/skills/chem-dft-orca-advanced-calculation/scripts/parse_orca_output.py \
--output_file research/my_project/advanced_calc/calculation.out \
--property energy orbitals
Available --property options in the parser:
energy: Final energy, nuclear repulsion, dispersion correctionorbitals: Orbital energies, HOMO/LUMO, gapfrequencies: Vibrational frequencies, imaginary modes, IR intensitiesthermochemistry: ZPE, enthalpy, Gibbs energy, entropyall: Parse everything available
Step 5: Manual output inspection
For properties not covered by the built-in parser (excited-state energies, NMR shifts, spin populations, natural orbitals, etc.), read the ORCA calculation.property.txt file directly.
3. Common Use Cases
| Method | Key ORCA Keywords | Notes |
|---|---|---|
| Multi-step SCF convergence | ! GuessMode=CMatrix | Some SCFs are difficult to converge, solving it multiple steps, converging first on a small basis set and loose criterion and launching it again with the desired parameters |
| TD-DFT excited states | ! B3LYP def2-TZVP, %tddft NRoots N end | Use TDA for faster approximation |
| CASSCF/NEVPT2 | ! CASSCF def2-TZVP, %casscf nel N norb M end | Active space selection is critical |
| DFT + NMR | ! B3LYP def2-TZVP NMR | Shielding tensors in output |
| DFT + EPR | ! B3LYP def2-TZVP EPR/ORP | g-tensor and hyperfine couplings |
| Relativistic (ZORA) | ! B3LYP ZORA def2-TZVP SARC/J | For heavy elements; use SARC basis sets |
| Scan/Relaxed scan | ! B3LYP def2-SVP Opt, %geom Scan ... end | Potential energy surface scans |
4. Output Files
calculation_results.json: Summary with energy, SCF convergence, return code, and any input warnings<input_stem>.property.txt: Structured ORCA output file of all properties<input_stem>.out: Full ORCA output file, only suitable for debugging errors- Various ORCA-generated files (
.gbw,.densities,.engrad, etc.) in the output directory parsed_results.json(if parser was run): Structured extraction of requested properties
5. Constraints
- Input correctness: The agent is responsible for writing a valid ORCA input file. The runner performs basic validation but cannot catch all syntax errors, ORCA itself will report those in the output.
- SCF convergence: Always check that the SCF converged. If it did not, try
SlowConv,VerySlowConv, or adjust%scf MaxIterand damping settings. - Memory: ORCA can be memory-intensive for correlated methods. Set
%maxcoreappropriately (rule of thumb: total available RAM / nprocs, leaving some for the OS). - Disk: Post-HF methods (CCSD(T), CASSCF) can generate large temporary files. Ensure sufficient disk space.
- ORCA binary:
ORCA_BINARY_PATHmust be set and point to a working ORCA installation. - Environment: All commands require the
orca-agentconda environment. - Parallelization: ORCA uses OpenMPI internally. Do not run multiple ORCA instances on overlapping core sets.
- Output parsing: The built-in parser covers common output patterns. For uncommon methods or output formats, the raw
.outfile must be inspected directly.
References
- Neese, F., "Software update: The ORCA program system—Version 5.0", WIREs Comput. Mol. Sci., 2022. DOI
- ORCA 6.1 Tutorials: https://www.faccts.de/docs/orca/6.1/tutorials/
Author: Miguel Steiner Contact: GitHub @steinmig
Metadata berkas
name: chem-dft-orca-advanced-calculation description: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more. category: [chemistry]
Lihat teks asli
---
name: chem-dft-orca-advanced-calculation
description: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more.
category: [chemistry]
---
# Advanced ORCA Calculation
## Goal
Enable advanced ORCA quantum chemistry calculations by constructing a custom ORCA input file from scratch. This skill covers methods and features not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF settings, NMR/EPR properties, and more.
> [!IMPORTANT]
> For **standard DFT single-point** calculations (energy, gradients, Hessian), use the [singlepoint skill](../chem-dft-orca-singlepoint/SKILL.md) instead. For **geometry optimization**, use the [optimization skill](../chem-dft-orca-optimization/SKILL.md). This skill is for cases where those wrappers do not expose the needed method or settings.
## 1. Prerequisites
- **Conda environment:** `orca-agent` with `ase` installed (SCINE not required for this skill)
- **ORCA binary:** The environment variable `ORCA_BINARY_PATH` must point to the ORCA executable
```bash
export ORCA_BINARY_PATH=/path/to/orca
```
- **ORCA documentation:** Consult the [ORCA 6.1 tutorials](https://www.faccts.de/docs/orca/6.1/tutorials/index.html) for method-specific input syntax, keyword blocks, and recommended settings
## 2. Workflow
### Step 1: Understand the user's request
Identify the target method, property, and system. Determine which ORCA keywords and blocks are needed. If unsure, consult the tutorials linked above for the specific method.
### Step 2: Write the ORCA input file
Create a `.inp` file following ORCA input syntax. Every input file should include:
**Mandatory elements:**
- A keyword line starting with `!` specifying the method, basis set, and job type
- A `*xyzfile` entry referencesing an external .xyz file
**Strongly recommended elements:**
- `%pal nprocs N end`: parallelization (always set this to avoid single-core runs)
- `%maxcore M`: memory per core in MB (e.g. 4000 for 4 GB per core)
**Example — TD-DFT excited states:**
```
! B3LYP def2-TZVP TightSCF
%pal nprocs 4 end
%maxcore 4000
%tddft
NRoots 10
MaxDim 5
end
* xyzfile 0 1 molecule.xyz
```
**Example: DLPNO-CCSD(T) single point:**
```
! DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C TightSCF
%pal nprocs 8 end
%maxcore 4000
* xyzfile 0 1 molecule.xyz
```
**Example: Geometry optimization with frequency calculation:**
```
! B3LYP def2-TZVP D3BJ Opt Freq TightSCF
%pal nprocs 4 end
%maxcore 4000
* xyzfile 0 1 molecule.xyz
```
**Example: CASSCF multi-reference:**
```
! CASSCF def2-TZVP
%pal nprocs 4 end
%maxcore 8000
%casscf
nel 6
norb 6
nroots 3
end
* xyzfile 0 1 molecule.xyz
```
> [!TIP]
> When using an external `.xyz` file with `* xyzfile charge mult filename.xyz`, the `.xyz` file must be placed in the same directory where ORCA runs (the `--output_dir`).
### Step 3: Run the calculation
```bash
# Env: orca-agent
python .agent/skills/chem-dft-orca-advanced-calculation/scripts/run_orca_input.py \
--input_file calculation.inp \
--output_dir research/my_project/advanced_calc
```
The script will:
1. Validate basic input structure and warn about missing `%pal`/`%maxcore`
2. Copy the input file to the output directory
3. Execute ORCA and capture all output
4. Parse the final electronic energy from the output
5. Save a `calculation_results.json` summary
### Step 4: Parse results
For standard energies, the runner script already extracts the final energy. For other properties, use the dedicated parser:
```bash
# Env: orca-agent
python .agent/skills/chem-dft-orca-advanced-calculation/scripts/parse_orca_output.py \
--output_file research/my_project/advanced_calc/calculation.out \
--property energy orbitals
```
Available `--property` options in the parser:
- `energy`: Final energy, nuclear repulsion, dispersion correction
- `orbitals`: Orbital energies, HOMO/LUMO, gap
- `frequencies`: Vibrational frequencies, imaginary modes, IR intensities
- `thermochemistry`: ZPE, enthalpy, Gibbs energy, entropy
- `all`: Parse everything available
### Step 5: Manual output inspection
For properties not covered by the built-in parser (excited-state energies, NMR shifts, spin populations, natural orbitals, etc.), read the ORCA `calculation.property.txt` file directly.
## 3. Common Use Cases
| Method | Key ORCA Keywords | Notes |
|----------------------------|---------------------------------------------|--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|
| Multi-step SCF convergence | `! GuessMode=CMatrix` | Some SCFs are difficult to converge, solving it multiple steps, converging first on a small basis set and loose criterion and launching it again with the desired parameters |
| TD-DFT excited states | `! B3LYP def2-TZVP`, `%tddft NRoots N end` | Use TDA for faster approximation |
| CASSCF/NEVPT2 | `! CASSCF def2-TZVP`, `%casscf nel N norb M end` | Active space selection is critical |
| DFT + NMR | `! B3LYP def2-TZVP NMR` | Shielding tensors in output |
| DFT + EPR | `! B3LYP def2-TZVP EPR/ORP` | g-tensor and hyperfine couplings |
| Relativistic (ZORA) | `! B3LYP ZORA def2-TZVP SARC/J` | For heavy elements; use SARC basis sets |
| Scan/Relaxed scan | `! B3LYP def2-SVP Opt`, `%geom Scan ... end` | Potential energy surface scans |
## 4. Output Files
- `calculation_results.json`: Summary with energy, SCF convergence, return code, and any input warnings
- `<input_stem>.property.txt`: Structured ORCA output file of all properties
- `<input_stem>.out`: Full ORCA output file, only suitable for debugging errors
- Various ORCA-generated files (`.gbw`, `.densities`, `.engrad`, etc.) in the output directory
- `parsed_results.json` (if parser was run): Structured extraction of requested properties
## 5. Constraints
- **Input correctness:** The agent is responsible for writing a valid ORCA input file. The runner performs basic validation but cannot catch all syntax errors, ORCA itself will report those in the output.
- **SCF convergence:** Always check that the SCF converged. If it did not, try `SlowConv`, `VerySlowConv`, or adjust `%scf MaxIter` and damping settings.
- **Memory:** ORCA can be memory-intensive for correlated methods. Set `%maxcore` appropriately (rule of thumb: total available RAM / nprocs, leaving some for the OS).
- **Disk:** Post-HF methods (CCSD(T), CASSCF) can generate large temporary files. Ensure sufficient disk space.
- **ORCA binary:** `ORCA_BINARY_PATH` must be set and point to a working ORCA installation.
- **Environment:** All commands require the `orca-agent` conda environment.
- **Parallelization:** ORCA uses OpenMPI internally. Do not run multiple ORCA instances on overlapping core sets.
- **Output parsing:** The built-in parser covers common output patterns. For uncommon methods or output formats, the raw `.out` file must be inspected directly.
## References
- Neese, F., "Software update: The ORCA program system—Version 5.0", *WIREs Comput. Mol. Sci.*, 2022. [DOI](https://doi.org/10.1002/wcms.1606)
- ORCA 6.1 Tutorials: [https://www.faccts.de/docs/orca/6.1/tutorials/](https://www.faccts.de/docs/orca/6.1/tutorials/index.html)
---
**Author:** Miguel Steiner
**Contact:** [GitHub @steinmig](https://github.com/steinmig)
Tinjau sumber
Harga dan biaya penggunaan
- Dapatkan skill
- Harga belum dikonfirmasi
- Jalankan
- Persyaratan belum dikonfirmasi. Periksa biaya agen, API, dan layanan di sumbernya.
- Lisensi
- MIT
- Harga belum dikonfirmasi
- Harga belum dikonfirmasi. Tautan sumber dan instalasi yang ada tetap tersedia.
Gratis diperoleh bukan berarti gratis dijalankan. Harga bukan penilaian keamanan. Kirim informasi harga →
Sumber skill tercatat
Jalur instruksi telah dicatat. Ini bukan uji eksekusi, jaminan keamanan, atau sertifikasi kompatibilitas.
Tinjau sebelum memasang: Hindari pemasangan otomatis
Lisensi: MIT
- Dependency or permission surface needs review
- Permission surface may require sandboxing
- Financial research output is not financial advice; require human review before any live investment decision
- No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.
- The skill relies on an external ORCA binary and environment variable, which is clearly documented.
- Financial research output is not financial advice; require human review before any live investment decision.
- Quality score needs review
- Permission surface needs review: secrets or environment access, shell or command execution
- Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata
- Dependency/runtime risk: command execution surface, credential or environment access
- Permission surface: secrets or environment access, shell or command execution
Daftar alat adalah petunjuk metadata, bukan kompatibilitas teruji. Prompt adalah saran.
Mulai dengan tugas kecil
- 1Baca sumber dan pastikan masukan, keluaran, dependensi, serta izin.
- 2Minta rencana dari agent. Setujui pengaturan dan biaya sebelum uji terisolasi.
- 3Periksa hasil dan berkas yang berubah. Laporkan hanya yang dijalankan dan simpan revisi sumber.
Periksa dependensi, kunci API, dan biaya layanan pihak ketiga pada sumber. Repositori publik tidak berarti semua layanan gratis.
Sumber dan catatan penggunaan
Metadata dan tinjauan bersifat saran. Popularitas, penemuan sumber, dan keberhasilan eksekusi adalah fakta berbeda.
- Repositori sumber
- learningmatter-mit/AtomisticSkills
- Lisensi
- MIT
- Versi
- 1.0.0
- Push GitHub terakhir
- 3 Sep 2026
- Direktori diperbarui
- 6 Sep 2026
Versi dilaporkan dalam metadata direktori; periksa rilis sumber.
Kualitas
66/100
Menjanjikan
Kepercayaan
58/100
Do not auto-install
Audit
73/100
Perlu ditinjau
- Dependency or permission surface needs review
- Permission surface may require sandboxing
- Financial research output is not financial advice; require human review before any live investment decision
- No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.
- The skill relies on an external ORCA binary and environment variable, which is clearly documented.
- Financial research output is not financial advice; require human review before any live investment decision.
- Quality score needs review
- Permission surface needs review: secrets or environment access, shell or command execution
- Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata
- Dependency/runtime risk: command execution surface, credential or environment access
- Permission surface: secrets or environment access, shell or command execution
- Verified installs
- —
- Hasil
- —
Menyalin bukan memasang. Jumlah instalasi memerlukan laporan berhasil dan bukan jaminan kualitas menyeluruh.
Akses agent
API Registry menyediakan sinyal keputusan, kepercayaan, audit, use case, dan pemasangan tanpa mengikis UI.
Detail lainnya
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"agentOutcomes": "No agent outcome data yet"
},
"outcome_evidence": {
"total": 0,
"successes": 0,
"failures": 0,
"not_relevant": 0,
"success_rate": null,
"recent_success_rate": null,
"recent_failure_rate": null,
"install_attempts": 0,
"install_success_rate": null,
"risk_blocked": 0,
"setup_required": 0,
"avg_output_quality": null,
"production_outcomes": 0,
"last_outcome_at": null,
"label": "No agent outcome data yet"
},
"auto_install": {
"allowed": false,
"sandbox_required": true,
"reason": "Do not auto-install. Inspect the source, dependencies, and permission surface first."
},
"best_for": [
"[chemistry]",
"agent-skill"
],
"known_risks": [
"No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.",
"Financial research output is not financial advice; require human review before any live investment decision.",
"Quality score needs review",
"Permission surface needs review: secrets or environment access, shell or command execution",
"Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata",
"Dependency/runtime risk: command execution surface, credential or environment access",
"Permission surface: secrets or environment access, shell or command execution"
]
},
"agent_proven": {
"version": "agent-proven-v1",
"score": 0,
"tier": "unproven",
"label": "Needs first agent run",
"summary": "No agent outcome reports yet. Use Resolve, run one narrow sandbox task, then report the result.",
"metrics": {
"totalOutcomes": 0,
"successfulOutcomes": 0,
"failedOutcomes": 0,
"installAttempts": 0,
"installSuccessRate": null,
"successRate": null,
"recentSuccessRate": null,
"recentFailureRate": null,
"riskBlocked": 0,
"setupRequired": 0,
"notRelevant": 0,
"avgOutputQuality": null,
"avgTimeToUsefulMs": null,
"productionOutcomes": 0,
"humanReviewRequired": 0,
"uniqueAgents": 0,
"lastOutcomeAt": null
},
"signals": [],
"penalties": [
"No real agent outcome evidence yet"
]
},
"audit": {
"score": 73,
"risk_level": "needs_review",
"risk_label": "Needs review",
"warnings": [
"Dependency or permission surface needs review",
"Permission surface may require sandboxing",
"Financial research output is not financial advice; require human review before any live investment decision",
"No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.",
"The skill relies on an external ORCA binary and environment variable, which is clearly documented.",
"Financial research output is not financial advice; require human review before any live investment decision.",
"Quality score needs review",
"Permission surface needs review: secrets or environment access, shell or command execution"
]
},
"safety_gate": {
"tier": "blocked",
"label": "Blocked for auto-install",
"auto_install_policy": "block",
"auto_install_allowed": false,
"human_review_required": true,
"blocked": true,
"recommended_action": "Do not auto-install. Inspect the source, dependencies, and permission surface first."
},
"quality": {
"score": 66,
"label": "Promising"
},
"supply": {
"track": "Coding and developer agents",
"scenario": "Coding",
"maintenance": "1mo since push",
"risk": "Needs review"
},
"alternative_skills": [],
"do_not_use_when": [
"teams that need a vendor-supported SLA",
"production agents without a repository review",
"No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.",
"High-risk permission hints: Shell or command execution, Secrets or environment access",
"Dependency or permission surface needs review",
"Permission surface may require sandboxing",
"Financial research output is not financial advice; require human review before any live investment decision",
"The skill relies on an external ORCA binary and environment variable, which is clearly documented."
],
"agent_contract": {
"task_input": "Use chem-dft-orca-advanced-calculation in an agent workflow",
"recommended_action": "Do not auto-install. Inspect the source, dependencies, and permission surface first.",
"install_policy": "block",
"minimum_review_before_use": [
"Trust: 66/100 Manual review",
"Audit: 73/100 Needs review",
"Safety: 33/100 Avoid automatic install",
"Review repository, license, install command, and permission surface before production use."
],
"expected_agent_output": {
"selected_skill": "learningmatter-mit-chem-dft-orca-advanced-calculation (chem-dft-orca-advanced-calculation)",
"install_command": "npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation",
"risk_summary": "Needs review; Blocked for auto-install; Review before production",
"verification_result": "Report the smallest successful task, files touched, warnings, and any missing setup."
}
},
"outcome_feedback": {
"endpoint": "https://www.openagentskill.com/api/agent/outcome",
"method": "POST",
"requires_resolve_event_id": true,
"event_id_source": "Use install_receipt.outcome_feedback.event_id or feedback.event_id returned by /api/agent/resolve for the current task.",
"expected_outcomes": [
"success",
"failed",
"not_relevant",
"blocked_by_risk",
"setup_required"
],
"payload_template": {
"event_id": "<install_receipt.outcome_feedback.event_id or feedback.event_id from /api/agent/resolve>",
"skill_slug": "learningmatter-mit-chem-dft-orca-advanced-calculation",
"task": "Use chem-dft-orca-advanced-calculation in an agent workflow",
"agent": "codex",
"outcome": "success",
"install_used": true,
"risk_blocked": false,
"setup_required": false,
"task_success": true,
"output_quality": 4,
"error_type": null,
"human_review_required": false,
"workspace": "sandbox",
"time_to_useful_ms": 120000,
"notes": "Report the smallest successful task, setup friction, files touched, and risk notes."
}
},
"endpoints": {
"web": "https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation",
"api": "https://www.openagentskill.com/api/agent/skills/learningmatter-mit-chem-dft-orca-advanced-calculation",
"audit": "https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/audit",
"eval": "https://www.openagentskill.com/api/agent/evals?slug=learningmatter-mit-chem-dft-orca-advanced-calculation&task=Use%20chem-dft-orca-advanced-calculation%20in%20an%20agent%20workflow&max_risk=medium",
"resolve": "https://www.openagentskill.com/api/agent/resolve?task=Use%20chem-dft-orca-advanced-calculation%20in%20an%20agent%20workflow&agent=codex&max_risk=medium",
"receipt": "https://www.openagentskill.com/api/agent/receipt?task=Use%20chem-dft-orca-advanced-calculation%20in%20an%20agent%20workflow&agent=codex&max_risk=medium&format=text",
"install": "https://www.openagentskill.com/api/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/install",
"manifest": "https://www.openagentskill.com/api/registry/manifest/learningmatter-mit-chem-dft-orca-advanced-calculation"
}
}Untuk kreator
Sumber listing
Diindeks Registry
Listing ini diindeks dari sumber publik dan belum ditandai resmi hingga klaim pemelihara disetujui.
- Kreator
- learningmatter-mit
- Diindeks oleh
- Indeks komunitas OpenAgentSkill
Atribusi menautkan ke repositori publik atau profil kreator. Kreator dapat mengklaim listing untuk memperbarui sinyal kepemilikan.
Klaim skill iniKlaim pemilik
Klaim listing skill ini
Listing Diindeks Registry ini dikaitkan dengan learningmatter-mit, tetapi belum ditandai resmi. Klaim untuk menambahkan sinyal pemilik terverifikasi dan membuat pembaruan peluncuran, pemasangan, serta audit berikutnya lebih tepercaya.
Kit berbagi
Kit backlink kreator
Tambahkan badge bukti ke README Anda
Tampilkan listing kanonis, sinyal kepercayaan dan audit saat ini, serta bukti Agent-Proven nyata di tempat pengembang mengevaluasi repositori.
[](https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation?ref=github&utm_source=github&utm_medium=referral&utm_campaign=creator_badge)
[](https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation?ref=github&utm_source=github&utm_medium=referral&utm_campaign=creator_badge)
[](https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/audit)
[](https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation?ref=github&utm_source=github&utm_medium=referral&utm_campaign=creator_badge)Sinyal komunitas
Bagikan apakah skill ini bermanfaat untuk alur kerja Agent Anda. Masukan gabungan meningkatkan peringkat dari waktu ke waktu.
