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Agent skill

Chem Dft Orca Singlepoint

by learningmatter-mit in learningmatter-mit/AtomisticSkills

Run a DFT or Coupled Cluster single-point energy calculation (with optional gradients/Hessian) on a molecular structure with ORCA through SCINE wrapper.

MITAuto-check passed

Install Chem Dft Orca Singlepoint

skills CLI
$ npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-singlepoint -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI
$ gh skill install learningmatter-mit/AtomisticSkills chem-dft-orca-singlepoint --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .claude/skills && cp -r skills-src/skills/chem-dft-orca-singlepoint .claude/skills/chem-dft-orca-singlepoint && rm -rf skills-src

Use ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.

Claude Code skills documentation · loads skills from .claude/skills/

Facts

Skill name
chem-dft-orca-singlepoint
GitHub stars
175
Token cost
~1.8k tokens
SKILL.md length
591 words
Files
7 (incl. scripts)
Skills in repo
129
Repo updated
First seen
Licence
MIT

At a glance

Run a DFT or Coupled Cluster single-point energy calculation (with optional gradients/Hessian) on a molecular structure with ORCA through SCINE wrapper.

  • Works in 6 steps: Prerequisites → Parameters → Running a Calculation → …
  • SKILL.md covers Goal, 1. Prerequisites, 2. Parameters and 3. Running a Calculation, plus 4 more sections
  • Runs Python scripts from its folder

What it does

Chem Dft Orca Singlepoint is an agent skill from learningmatter-mit/AtomisticSkills. Run a DFT or Coupled Cluster single-point energy calculation (with optional gradients/Hessian) on a molecular structure with ORCA through SCINE wrapper.

Its SKILL.md is about 1.8k tokens, which your agent loads only when the skill is triggered. The skill folder holds 8 other files, including scripts (for example `example/README.md`, `example/validate_multicore_orca.py` and `example/validate_orca.py`).

The repository describes itself as: Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc). The licence is MIT.

Example prompts

  • “/chem-dft-orca-singlepoint”

Requirements

  • Python 3

Workflow steps

6 steps, taken from the step headings in SKILL.md.

  1. Prerequisites
  2. Parameters
  3. Running a Calculation
  4. Useful standards to adhere to
  5. Output Files
  6. Constraints

What it can do on your machine

Read from SKILL.md and the folder at commit 7f2d86d. It shows what the files ask for, not the result of running them.

  • Tool permissions

    Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.

    From allowed-tools in the SKILL.md frontmatter.

  • Runs code

    Ships 1 file in scripts/ (Python), which the agent can run.

    From the folder's file list and the shell code blocks in SKILL.md.

  • Network

    Links to these hosts (documentation or services it may open):

    • doi.org
    • github.com

    From URLs in SKILL.md, links to its own repository left out.

  • Credentials

    Names no API keys, tokens, secrets or passwords.

    From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.

Context cost

Chem Dft Orca Singlepoint loads about 1.8k tokens when it runs. Until then it costs about 45 tokens; SKILL.md has 591 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~45
When it runs · the whole SKILL.md, loaded when a task matches
~1.8k

Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.

Safety

Auto-check passed

The automated check found no risky patterns in SKILL.md.

Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); the scripts in this folder are not scanned.

SKILL.md

The full file from learningmatter-mit/AtomisticSkills at commit 7f2d86d, republished under its MIT licence (© learningmatter-mit). 591 words, ~1,824 tokens.

Download SKILL.mdSave it as .claude/skills/chem-dft-orca-singlepoint/SKILL.md (or your agent's skills folder). This skill also uses 6 other files; get the full folder from GitHub.
name
chem-dft-orca-singlepoint
description
Run a DFT or Coupled Cluster single-point energy calculation (with optional gradients/Hessian) on a molecular structure with ORCA through SCINE wrapper.
metadata.category
chemistry
metadata.venv
cpu

DFT Single-Point Calculation with ORCA

Goal

Compute the DFT electronic energy and optionally forces (gradients) and/or the Hessian for a given molecular structure with the ORCA quantum chemistry program. The calculation relies on the SCINE wrapper for automated input generation, output parsing, and error handling, with curated defaults suitable for standard cases.

[!IMPORTANT] This skill is for standard DFT single-point calculations on molecular (non-periodic) systems. For advanced methods, multi-reference calculations, or properties not exposed here, use the advanced ORCA skill. For geometry optimization, use the ORCA optimization skill.

1. Prerequisites

  • Environment: cpu (commands run through venv/run cpu ...), which includes scine_utilities (x86_64 only) and ase
  • ORCA binary: The environment variable ORCA_BINARY_PATH must point to the ORCA executable
    bash
    export ORCA_BINARY_PATH=/path/to/orca
  • Input structure: A molecular structure file readable by ASE (.xyz, .cif, .mol, etc.)

2. Parameters

ParameterDefaultDescription
--structure(required)Path to input structure file
--charge0Molecular charge
--spin_multiplicity1Spin multiplicity (2S+1)
--functionalPBEDFT functional (e.g. PBE, B3LYP, wB97X-V, PBE0)
--basis_setdef2-SVPBasis set (e.g. def2-SVP, def2-TZVP, def2-TZVPP)
--dispersionNoneDispersion correction (e.g. D3BJ, D4)
--solvationNoneImplicit solvation model: CPCM or SMD
--solventNoneSolvent name (e.g. water, ethanol, dmso); required if --solvation is set
--special_optionNOSOSCFORCA special option passed to SCINE calculator. Set to empty string to disable.
--nprocs1Number of CPU cores for ORCA
--compute_gradientsoffFlag to also compute forces
--compute_hessianoffFlag to also compute the Hessian matrix
--calculator_settingsNoneExtra SCINE calculator settings as a JSON string (see below)
--output_dirautoOutput directory

3. Running a Calculation

Basic energy calculation
bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/run_singlepoint.py \
    --structure molecule.xyz \
    --output_dir research/my_project/singlepoint
Energy + forces with a hybrid functional and dispersion
bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/run_singlepoint.py \
    --structure molecule.xyz \
    --functional B3LYP \
    --basis_set def2-TZVP \
    --dispersion D3BJ \
    --compute_gradients \
    --nprocs 4 \
    --output_dir research/my_project/singlepoint
With implicit solvation
bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/run_singlepoint.py \
    --structure molecule.xyz \
    --functional PBE0 \
    --basis_set def2-TZVP \
    --solvation CPCM \
    --solvent water \
    --compute_gradients \
    --output_dir research/my_project/singlepoint_solvated
With extra SCINE calculator settings

For settings not exposed as dedicated flags, pass a JSON string via --calculator_settings. SCINE is strict about types, so JSON ensures values are passed with the correct type (int, float, string).

bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/run_singlepoint.py \
    --structure molecule.xyz \
    --functional B3LYP \
    --basis_set def2-TZVP \
    --calculator_settings '{"max_scf_iterations": 128}' \
    --output_dir research/my_project/singlepoint_custom

[!IMPORTANT] A popular functional choice is 'wB97M-V' which can only be used with the hack "--functional '' --dispersion '' --special_option wB97M-V" This hack will work for any functional choice that includes hyphens

Hessian calculation
bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/run_singlepoint.py \
    --structure molecule.xyz \
    --functional B3LYP \
    --basis_set def2-TZVP \
    --dispersion D3BJ \
    --compute_gradients \
    --compute_hessian \
    --charge 0 \
    --spin_multiplicity 1 \
    --nprocs 8 \
    --output_dir research/my_project/singlepoint_full
Beyond DFT calculation

ORCA also supports post-HF methods useful for reference calculations, such as local coupled cluster DLPNO-CCSD(T). This is also available through this skill.

bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/run_singlepoint.py \
    --structure molecule.xyz \
    --functional DLPNO-CCSD(T) \
    --basis_set def2-TZVP \
    --charge 0 \
    --spin_multiplicity 1 \
    --nprocs 8 \
    --output_dir research/my_project/singlepoint_full
Show full SKILL.md (230 more words)Show less

4. Useful standards to adhere to

  • Transition state structures should be calculated with an unrestricted method (e.g. '--calculator_settings {"spin_mode": "unrestricted"}')
  • For open-shell systems, different spin multiplicities should be calculated with separate single-point calculations

5. Output Files

  • singlepoint_results.json: Structured results containing:
    • energy_hartree, energy_eV: Electronic energy in Hartree and eV
    • forces_eV_per_Ang: Forces array (if --compute_gradients was set)
    • max_force_eV_per_Ang, rms_force_eV_per_Ang: Force summary statistics
    • hessian_eV_per_Ang2: Hessian matrix (if --compute_hessian was set)
    • Input parameters (functional, basis set, charge, etc.) for reproducibility
  • input_structure.xyz: Copy of the input structure

6. Constraints

  • Non-periodic systems only: This skill is designed for molecules, clusters, and finite systems. ORCA does not handle periodic boundary conditions.
  • Standard methods: For multi-reference methods (CASSCF, NEVPT2), excited-state calculations (TD-DFT, EOM-CCSD), or other advanced features, use the advanced ORCA skill.
  • ORCA binary: ORCA_BINARY_PATH must be set and point to a working ORCA installation.
  • Environment: All commands require the cpu environment.
  • Solvation: When using --solvation, you must also provide --solvent. Available solvents depend on the chosen model (CPCM/SMD); common names like water, ethanol, dmso, acetonitrile, thf are supported.
  • Spin multiplicity: Provide the spin multiplicity $2S+1$ (e.g. 1 for singlet, 2 for doublet, 3 for triplet), not the number of unpaired electrons.

References

  • Neese, F., "Software update: The ORCA program system—Version 5.0", WIREs Comput. Mol. Sci., 2022. DOI
  • Weymuth, T. et al., "SCINE—Software for Chemical Interaction Networks", J. Chem. Phys., 2024. DOI

Author: Miguel Steiner Contact: GitHub @steinmig

© learningmatter-mit, MIT. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file

Files

SKILL.md and 6 other files (scripts) in skills/chem-dft-orca-singlepoint of learningmatter-mit/AtomisticSkills.

  • SKILL.md
  • example/README.md
  • example/h2o.xyz
  • example/input_structure.xyz
  • example/validate_multicore_orca.py
  • example/validate_orca.py
  • scripts/run_singlepoint.py

Open the folder on GitHubat commit 7f2d86d

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Questions about Chem Dft Orca Singlepoint

What does Chem Dft Orca Singlepoint do?

Run a DFT or Coupled Cluster single-point energy calculation (with optional gradients/Hessian) on a molecular structure with ORCA through SCINE wrapper. Chem Dft Orca Singlepoint is an agent skill from learningmatter-mit/AtomisticSkills. Run a DFT or Coupled Cluster single-point energy calculation (with optional gradients/Hessian) on a molecular structure with ORCA through SCINE wrapper.

How do I install Chem Dft Orca Singlepoint in Claude Code?

Run `npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-singlepoint -a claude-code`. Or copy the skill folder (skills/chem-dft-orca-singlepoint in learningmatter-mit/AtomisticSkills) into .claude/skills/chem-dft-orca-singlepoint in your project. Claude Code loads it when a task matches its description.

How do I install Chem Dft Orca Singlepoint in Codex?

Run `npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-singlepoint -a codex`. Or copy the skill folder (skills/chem-dft-orca-singlepoint in learningmatter-mit/AtomisticSkills) into .agents/skills/chem-dft-orca-singlepoint in your project. Codex loads it when a task matches its description.

Can I use Chem Dft Orca Singlepoint in Cursor, Gemini CLI or GitHub Copilot?

Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-singlepoint -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/chem-dft-orca-singlepoint, .gemini/skills/chem-dft-orca-singlepoint, .github/skills/chem-dft-orca-singlepoint and .opencode/skills/chem-dft-orca-singlepoint in your project.

What does Chem Dft Orca Singlepoint need to run?

Going by SKILL.md and its folder, Chem Dft Orca Singlepoint needs Python for the scripts in its folder. Our summary lists: Python 3.

Does Chem Dft Orca Singlepoint access the network?

SKILL.md names 2 domains. As links in the text: doi.org and github.com. This is read from the text; nothing was executed.

Is Chem Dft Orca Singlepoint safe to install?

Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. The check reads SKILL.md only: the scripts in the folder are not scanned, so read them before running anything.

What licence does Chem Dft Orca Singlepoint use?

Chem Dft Orca Singlepoint is published under the MIT licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Chem Dft Orca Singlepoint use?

About 1.8k tokens (SKILL.md is roughly 7.3k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.

What are the alternatives to Chem Dft Orca Singlepoint?

Skills that share tags, products or a category with Chem Dft Orca Singlepoint: Vector Cluster (ruvnet/ruflo, 74k stars), Orca (alsk1992/CloddsBot, 2.9k stars), Energy Procurement (affaan-m/ECC, 274k stars) and Energy Procurement (affaan-m/ECC, 274k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Chem Dft Orca Singlepoint?

learningmatter-mit (a GitHub organization) maintains it in learningmatter-mit/AtomisticSkills, which has 175 GitHub stars. The repository holds 129 skills in this directory. The repository was last updated on October 6, 2026.

Source: learningmatter-mit/AtomisticSkills on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.