Agent skill

Gaussian

Generate and manage Gaussian calculations. An agent skill from Hello-QM/catgo-LRG.

AGPL-3.0Auto-check passedResearch & Science

Install Gaussian

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gaussian -a claude-code

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gaussian --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/Hello-QM/catgo-LRG.git skills-src && mkdir -p .claude/skills && cp -r skills-src/.claude/skills/gaussian .claude/skills/gaussian && 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/

Paste into Claude Code

Install the "gaussian" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gaussian into .claude/skills/gaussian/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gaussian", then confirm the skill loads.

Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

$skill-installer

$skill-installer install https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gaussian

Type this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gaussian -a codex

Project install goes to .agents/skills/; add -g for ~/.codex/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gaussian --agent codex

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .agents/skills && cp -r skills-src/.claude/skills/gaussian .agents/skills/gaussian && rm -rf skills-src

Use ~/.agents/skills/ instead of .agents/skills for a personal install.

Codex skills documentation · loads skills from .agents/skills/

Paste into Codex

Install the "gaussian" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gaussian into .agents/skills/gaussian/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gaussian", then confirm the skill loads.

Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gaussian -a cursor

Project install goes to .agents/skills/; add -g for ~/.cursor/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gaussian --agent cursor

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/.claude/skills/gaussian .cursor/skills/gaussian && rm -rf skills-src

Use ~/.cursor/skills/ instead of .cursor/skills for a personal install.

Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/

Paste into Cursor

Install the "gaussian" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gaussian into .cursor/skills/gaussian/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gaussian", then confirm the skill loads.

Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

gemini skills install

$ gemini skills install https://github.com/Hello-QM/catgo-LRG.git --path .claude/skills/gaussian

--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gaussian -a gemini-cli

Project install goes to .agents/skills/; add -g for ~/.gemini/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gaussian --agent gemini-cli

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/.claude/skills/gaussian .gemini/skills/gaussian && rm -rf skills-src

Use ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.

Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/

Paste into Gemini CLI

Install the "gaussian" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gaussian into .gemini/skills/gaussian/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gaussian", then confirm the skill loads.

Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gaussian

Installs for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gaussian -a github-copilot

Project install goes to .agents/skills/; add -g for ~/.copilot/skills/.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .github/skills && cp -r skills-src/.claude/skills/gaussian .github/skills/gaussian && rm -rf skills-src

Use ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.

GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/

Paste into GitHub Copilot

Install the "gaussian" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gaussian into .github/skills/gaussian/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gaussian", then confirm the skill loads.

GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gaussian -a opencode

OpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gaussian --agent opencode

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/.claude/skills/gaussian .opencode/skills/gaussian && rm -rf skills-src

Use ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.

OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/

Paste into OpenCode

Install the "gaussian" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gaussian into .opencode/skills/gaussian/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gaussian", then confirm the skill loads.

OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

Facts

Skill name: gaussian
GitHub stars: 205
Token cost: ~1.2k tokens
SKILL.md length: 376 words
Files: 1
Skills in repo: 75
Repo updated: Sep 22, 2026
First seen: Oct 7, 2026
Licence: AGPL-3.0

At a glance

Generate and manage Gaussian calculations. An agent skill from Hello-QM/catgo-LRG.

Works in 3 steps: Verify structure → Create workflow → Add Gaussian task via shell
The user requests Gaussian
SKILL.md covers When to Use, Prerequisites, Workflow Steps and Input File Template —…, plus 5 more sections
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Gaussian is an agent skill from Hello-QM/catgo-LRG. Generate and manage Gaussian calculations. Use when the user requests Gaussian, G16, GJF files, or needs hybrid functionals (B3LYP), MP2, CCSD(T), or molecular quantum chemistry with Gaussian basis sets.

Its SKILL.md is about 1.2k tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts. Compatibility notes: Requires a valid Gaussian license and installation on the HPC target. Gaussian is commercial software — never distribute binaries or bypass license checks.

It sits in Research & Science. The repository describes itself as: AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission… The licence is AGPL-3.0.

When your agent uses it

The user requests Gaussian
Needs hybrid functionals (B3LYP)
Molecular quantum chemistry with Gaussian basis sets

Example prompts

“/gaussian”

Requirements

Compatibility (from SKILL.md): Requires a valid Gaussian license and installation on the HPC target. Gaussian is commercial software — never distribute binaries or bypass license checks.

Workflow steps

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

Verify structure
Create workflow
Add Gaussian task via shell

What it can do on your machine

Read from SKILL.md and the folder at commit fd6291b. 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.
Compatibility
Requires a valid Gaussian license and installation on the HPC target. Gaussian is commercial software — never distribute binaries or bypass license checks.
From compatibility in the SKILL.md frontmatter.

Context cost

Gaussian loads about 1.2k tokens when it runs. Until then it costs about 53 tokens; SKILL.md has 376 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~53
When it runs · the whole SKILL.md, loaded when a task matches: ~1.2k

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

The full file from Hello-QM/catgo-LRG at commit fd6291b, republished under its AGPL-3.0 licence (© Hello-QM). 376 words, ~1,187 tokens.

Download SKILL.mdSave it as .claude/skills/gaussian/SKILL.md (or your agent's skills folder).

name: gaussian
description: Generate and manage Gaussian calculations. Use when the user requests Gaussian, G16, GJF files, or needs hybrid functionals (B3LYP), MP2, CCSD(T), or molecular quantum chemistry with Gaussian basis sets.
compatibility: Requires a valid Gaussian license and installation on the HPC target. Gaussian is commercial software — never distribute binaries or bypass license checks.

Gaussian

When to Use

User explicitly requests Gaussian, G16, G09
User needs molecular quantum chemistry (not periodic solids — use VASP/QE for that)
User wants hybrid functionals (B3LYP, PBE0, M06-2X) for molecules
User needs post-HF methods: MP2, CCSD(T), CBS extrapolation
User wants transition state search with QST2/QST3
User requests GJF/COM input file generation

Prerequisites

Gaussian (g16/g09) accessible on HPC with valid license
Sufficient memory and scratch space (Gaussian is memory-intensive)
Structure loaded in viewer — verify with catgo_view(action="get_state")

Workflow Steps

1. Verify structure

catgo_view(action="get_state")

2. Create workflow

catgo_workflow_engine(action="create", params={"name": "Gaussian B3LYP opt+freq"})

3. Add Gaussian task via shell

CatGo does not yet have a native Gaussian engine. Use task_type: "shell".

catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "shell",
  "name": "g16_opt",
  "command": "g16 < input.gjf > output.log 2>&1",
  "input_files": {
    "input.gjf": "<GJF content>"
  },
  "system_name": "caffeine_opt"
})

When a @register_engine("gaussian") is added, use task_type: "geo_opt" with software: "gaussian".

Input File Template — Optimization + Frequencies

%nproc=16
%mem=32GB
%chk=checkpoint.chk
# opt freq b3lyp/6-311+g(d,p) empiricaldispersion=gd3bj
  scf=tight int=ultrafine

Title: Geometry optimization with frequency analysis

0 1
C    0.000000    0.000000    0.000000
H    0.000000    0.000000    1.089000
H    1.026719    0.000000   -0.363000
H   -0.513360   -0.889165   -0.363000
H   -0.513360    0.889165   -0.363000

Important: The blank line after coordinates is mandatory. A second blank line terminates the input.

Input File Structure

%nproc=<cores>                    # Link 0 commands (resources)
%mem=<memory>
%chk=<checkpoint_file>
# <method>/<basis> <keywords>     # Route section

<title>                           # Title (free text)

<charge> <multiplicity>           # Charge and spin
<element> <x> <y> <z>            # Cartesian coordinates
                                  # Blank line = end of molecule

Parameter Guidance

Parameter	Typical value	Notes
Method	B3LYP, PBE0, M06-2X, wB97XD	Hybrid DFT for molecules
Basis	6-31G(d), 6-311+G(d,p), def2-TZVP	Pople or Karlsruhe basis sets
%mem	4-64 GB	Gaussian stores integrals in memory
%nproc	8-32	Shared-memory parallel
Dispersion	EmpiricalDispersion=GD3BJ	Add for non-covalent interactions
int	UltraFine	Integration grid; always use for DFT
scf	Tight	SCF convergence; XTight for frequencies

Common Calculation Types

Keyword	Purpose
`opt`	Geometry optimization
`freq`	Vibrational frequencies (must be at a stationary point)
`opt freq`	Optimize then frequencies in one job
`opt=(ts,calcfc,noeigen)`	Transition state search
`opt=(qst2)`	TS search from reactant+product geometries
`irc=(calcfc,maxpoints=50)`	Intrinsic reaction coordinate
`td=(nstates=10)`	TD-DFT excited states
`nmr`	NMR chemical shifts
`pop=nbo`	Natural bond orbital analysis

Show full SKILL.md (128 more words)Show less

Solvent Effects

Add implicit solvation:

# opt freq b3lyp/6-311+g(d,p) scrf=(smd,solvent=water)

Common Pitfalls

Missing blank lines — Gaussian input requires blank lines between sections and after coordinates. Missing them causes cryptic errors.
Wrong multiplicity — open-shell systems need correct spin (2S+1). Doublet radicals: multiplicity=2.
%mem too low — Gaussian crashes with "galloc: could not allocate memory". Set %mem to ~80% of available RAM.
Basis set not available — not all basis sets cover all elements. Heavy elements need ECP (e.g., LANL2DZ).
Frequencies at non-stationary point — freq requires a fully optimized geometry. Run opt freq together.
License restrictions — never share Gaussian binaries. Ensure the HPC has a valid site license.
Checkpoint file not saved — always use %chk for restart capability and property extraction
Forgetting dispersion — B3LYP without GD3/GD3BJ underestimates non-covalent interactions

Files

Just SKILL.md in .claude/skills/gaussian of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Gaussian 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.

Gaussian compared with similar skills
Skill	Stars	Used in	Tokens	Auto-check	Licence	Repo updated
Gaussian this skillHello-QM/catgo-LRG	205	—	~1.2k	Automated safety check: Pass	AGPL-3.0	16 days ago
Hypothesis Generationspacering-net/codeg	3.9k	14 repos	~3.6k	Automated safety check: Notes	MIT	today
GitHub Deep Researchbytedance/deer-flow	84k	4 repos	~1.3k	Automated safety check: Pass	MIT	today
Nature Paper CardYuan1z0825/nature-skills	47k	2 repos	~2.1k	Automated safety check: Pass	Apache-2.0	today
Content Research Writerweapp-tailwindcss/weapp-tailwindcss	1.9k	25 repos	~3.5k	Automated safety check: Pass	MIT	today
Peer Reviewspacering-net/codeg	3.9k	17 repos	~5.9k	Automated safety check: Notes	MIT	today

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Questions about Gaussian

What does Gaussian do?

Generate and manage Gaussian calculations. An agent skill from Hello-QM/catgo-LRG. Gaussian is an agent skill from Hello-QM/catgo-LRG. Generate and manage Gaussian calculations.

When should I use Gaussian?

Gaussian fits situations like: the user requests Gaussian; needs hybrid functionals (B3LYP); molecular quantum chemistry with Gaussian basis sets.

How do I install Gaussian in Claude Code?

Run `npx skills add Hello-QM/catgo-LRG --skill gaussian -a claude-code`. Or copy the skill folder (.claude/skills/gaussian in Hello-QM/catgo-LRG) into .claude/skills/gaussian in your project. Claude Code loads it when a task matches its description.

How do I install Gaussian in Codex?

Run `npx skills add Hello-QM/catgo-LRG --skill gaussian -a codex`. Or copy the skill folder (.claude/skills/gaussian in Hello-QM/catgo-LRG) into .agents/skills/gaussian in your project. Codex loads it when a task matches its description.

Can I use Gaussian 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 Hello-QM/catgo-LRG --skill gaussian -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/gaussian, .gemini/skills/gaussian, .github/skills/gaussian and .opencode/skills/gaussian in your project.

What does Gaussian need to run?

SKILL.md names no scripts, command-line tools or credentials: Gaussian is instructions for the agent only. Compatibility (from SKILL.md): Requires a valid Gaussian license and installation on the HPC target. Gaussian is commercial software — never distribute binaries or bypass license checks. .

Does Gaussian 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 Gaussian 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 Gaussian use?

Gaussian is published under the AGPL-3.0 licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Gaussian use?

About 1.2k tokens (SKILL.md is roughly 4.7k 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 Gaussian?

Skills that share tags, products or a category with Gaussian: Hypothesis Generation (spacering-net/codeg, 3.9k stars), GitHub Deep Research (bytedance/deer-flow, 84k stars), Nature Paper Card (Yuan1z0825/nature-skills, 47k stars) and Content Research Writer (weapp-tailwindcss/weapp-tailwindcss, 1.9k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Gaussian?

Hello-QM (a GitHub user) maintains it in Hello-QM/catgo-LRG, which has 205 GitHub stars. The repository holds 75 skills in this directory. The repository was last updated on September 22, 2026.

Source: Hello-QM/catgo-LRG on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.

Install Gaussian

Facts

At a glance

What it does

When your agent uses it

Example prompts

Requirements

Workflow steps

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Compatibility

Context cost

Safety

SKILL.md

Gaussian

When to Use

Prerequisites

Workflow Steps

1. Verify structure

2. Create workflow

3. Add Gaussian task via shell

Input File Template — Optimization + Frequencies

Input File Structure

Parameter Guidance

Common Calculation Types

Solvent Effects

Common Pitfalls

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Related

Questions about Gaussian