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Agent skill

Multiwfn

by JCLiuGroup in JCLiuGroup/AI-Computational-Chemist

Run and interpret Multiwfn wavefunction analyses for molecular quantum-chemistry outputs.

Custom licenceAuto-check passed

Install Multiwfn

skills CLI
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill multiwfn -a claude-code

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

GitHub CLI
$ gh skill install JCLiuGroup/AI-Computational-Chemist multiwfn --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/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .claude/skills && cp -r skills-src/tools/multiwfn .claude/skills/multiwfn && 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
multiwfn
GitHub stars
145
Used in
1 other repo
Token cost
~702 tokens
SKILL.md length
259 words
Files
7 (incl. references)
Skills in repo
21
Repo updated
First seen
Licence
Custom licence

At a glance

Run and interpret Multiwfn wavefunction analyses for molecular quantum-chemistry outputs.

  • Works in 5 steps: Validate the upstream calculation with… → Convert/check the input file, e.g.… → Choose the narrow analysis path from… → …
  • Fchk/wfn/molden/cube-based orbital plots
  • SKILL.md covers Required inputs, Where to find what, Workflow and Hard guardrails
  • Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Multiwfn is an agent skill from JCLiuGroup/AI-Computational-Chemist. Run and interpret Multiwfn wavefunction analyses for molecular quantum-chemistry outputs. Use for fchk/wfn/molden/cube-based orbital plots, population/charge analysis, spin density, NTO and TD-DFT state analysis, electrostatic potential, ELF/LOL/AIM/NCI/IRI-style analyses, spectra post-processing, and VMD/cube handoff.

Its SKILL.md is about 700 tokens, which your agent loads only when the skill is triggered. The skill folder holds 8 other files, including reference files (for example `examples/README.md`, `references/errors.md` and `references/orbital-charge-spectra.md`).

When your agent uses it

  • Fchk/wfn/molden/cube-based orbital plots
  • Population/charge analysis
  • NTO and TD-DFT state analysis
  • Electrostatic potential

Example prompts

  • “/multiwfn”

Workflow steps

5 steps, taken from the first numbered list in SKILL.md.

  1. Validate the upstream calculation with the engine skill.
  2. Convert/check the input file, e.g. Gaussian .chk -> .fchk using formchk.
  3. Choose the narrow analysis path from references/orbital-charge-spectra.md or references/running.md.
  4. Record menu path/options, file provenance, isovalues/cutoffs, grid settings, and state/orbital indices.
  5. Interpret with the relevant knowledge/ file; do not overclaim from a single population or picture.

What it can do on your machine

Read from SKILL.md and the folder at commit e27b555. 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

    No scripts in the folder and no shell commands in SKILL.md.

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

  • Network

    No URLs in SKILL.md.

    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

Multiwfn loads about 702 tokens when it runs, and up to ~3.7k if it reads all its reference files. Until then it costs about 82 tokens; SKILL.md has 259 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~82
When it runs · the whole SKILL.md, loaded when a task matches
~702
With references · SKILL.md plus every file in references/, read only if the agent opens them
~3.7k

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); files beside SKILL.md are not scanned.

SKILL.md

Its licence (Custom licence) doesn't allow us to republish the file, so here is its outline and opening line. It has 259 words (~702 tokens).

“Multiwfn is a post-processing and wavefunction-analysis tool. It does not validate the upstream quantum-chemistry calculation; first confirm the Gaussian/ORCA/CP2K/etc. job is converged and scientifically valid.”

— opening of SKILL.md by JCLiuGroup, Custom licence
name
multiwfn

Read the full SKILL.md on GitHub

Files

SKILL.md and 6 other files (references) in tools/multiwfn of JCLiuGroup/AI-Computational-Chemist.

  • SKILL.md
  • examples/README.md
  • references/errors.md
  • references/orbital-charge-spectra.md
  • references/resources.md
  • references/running.md
  • references/validation.md

Open the folder on GitHubat commit e27b555

Used in 1 other repository

We found 2 copies of this SKILL.md (exact, near-identical or edited) in other folders, from 1 other GitHub owner. This page covers the copy in JCLiuGroup/AI-Computational-Chemist, which our catalogue first saw on October 7, 2026.

Compare with similar skills

Multiwfn next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.

Multiwfn compared with similar skills
SkillStarsUsed inTokensAuto-checkLicenceRepo updated
Multiwfn this skillJCLiuGroup/AI-Computational-Chemist1451 repos~702Automated safety check: PassCustom licence
Quantumautonomous-ai/openharness1.1k—~601Automated safety check: PassMIT
Qiskit 2.x Quantum ML Referenceaiming-lab/AutoResearchClaw15k—~4.7kAutomated safety check: PassMIT
Molecular DynamicsK-Dense-AI/scientific-agent-skills48k1 repos~4.7kAutomated safety check: PassMIT
TransformerLens InterpretabilityOrchestra-Research/AI-Research-SKILLs13k4 repos~3kAutomated safety check: PassMIT
Nnsight Remote InterpretabilityOrchestra-Research/AI-Research-SKILLs13k3 repos~3.3kAutomated safety check: PassMIT

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  • Cp2k

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  • Deepmd

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  • Gaussian

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  • Gromacs

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Questions about Multiwfn

What does Multiwfn do?

Run and interpret Multiwfn wavefunction analyses for molecular quantum-chemistry outputs. Multiwfn is an agent skill from JCLiuGroup/AI-Computational-Chemist. Run and interpret Multiwfn wavefunction analyses for molecular quantum-chemistry outputs.

When should I use Multiwfn?

Multiwfn fits situations like: fchk/wfn/molden/cube-based orbital plots; population/charge analysis; NTO and TD-DFT state analysis; electrostatic potential.

How do I install Multiwfn in Claude Code?

Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill multiwfn -a claude-code`. Or copy the skill folder (tools/multiwfn in JCLiuGroup/AI-Computational-Chemist) into .claude/skills/multiwfn in your project. Claude Code loads it when a task matches its description.

How do I install Multiwfn in Codex?

Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill multiwfn -a codex`. Or copy the skill folder (tools/multiwfn in JCLiuGroup/AI-Computational-Chemist) into .agents/skills/multiwfn in your project. Codex loads it when a task matches its description.

Can I use Multiwfn 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 JCLiuGroup/AI-Computational-Chemist --skill multiwfn -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/multiwfn, .gemini/skills/multiwfn, .github/skills/multiwfn and .opencode/skills/multiwfn in your project.

What does Multiwfn need to run?

SKILL.md names no scripts, command-line tools or credentials: Multiwfn is instructions for the agent only.

Does Multiwfn access the network?

SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. This is read from the text; nothing was executed.

Is Multiwfn 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. Review the folder before installing.

What licence does Multiwfn use?

Multiwfn has a licence file (the repository's licence) that doesn't match a standard licence. Read it on GitHub before reusing the skill.

How many tokens does Multiwfn use?

About 702 tokens (SKILL.md is roughly 2.8k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full. Its references folder adds about 3k tokens, read only when the agent opens those files.

What are the alternatives to Multiwfn?

Skills that share tags, products or a category with Multiwfn: Quantum (autonomous-ai/openharness, 1.1k stars), Qiskit 2.x Quantum ML Reference (aiming-lab/AutoResearchClaw, 15k stars), Molecular Dynamics (K-Dense-AI/scientific-agent-skills, 48k stars) and TransformerLens Interpretability (Orchestra-Research/AI-Research-SKILLs, 13k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Multiwfn?

JCLiuGroup (a GitHub organization) maintains it in JCLiuGroup/AI-Computational-Chemist, which has 145 GitHub stars. The repository holds 21 skills in this directory. The repository was last updated on September 27, 2026.

Source: JCLiuGroup/AI-Computational-Chemist on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.