Hpc Gaussian

Organization

SciMate-AI

hpc-gaussian

Build, review, debug, and automate Gaussian quantum chemistry workflows. Use when working with Gaussian input files, Link 0 directives, route sections, charge and multiplicity, basis sets, SCF or optimization or frequency jobs, checkpoint handoff, or Gaussian execution and restart issues.

Overview

Publisher	SciMate-AI
Repository	`HPC-Skills`
Skill name	`hpc-gaussian`
Stars	97
Forks	10
Bundled files	13
License	MIT
Links	Skill source Repository

Markdown instructions
A SKILL.md file the model loads on demand, so it only costs tokens when a request actually matches.
Works with any LLM
AI skills are plain Markdown, not provider-specific code, so this works with GPT, Claude, Gemini, Grok, or a local model.
13 bundled files
Scripts, templates, and references the model can read while it works. Files are read-only and never executed.
Open source
Published by SciMate-AI on GitHub. Read the source before you install it.

Installation

Install the Hpc Gaussian AI skill in TypingMind to use it with any LLM, or drop it into another agent that reads SKILL.md.

Install in TypingMind

TypingMind installs a skill straight from its GitHub folder — it reads SKILL.md, bundles the resource files, and stores the result locally.

Open the app and go to Plugins → Skills.
Choose "Install from GitHub".
Paste the skill folder URL below and confirm.
https://github.com/SciMate-AI/HPC-Skills/tree/main/skills/hpc-gaussian
Enable the skill in any chat where you want it available.

Plugins → Skills → Add skill → From GitHub URL, then paste the folder URL and press Continue.

Install in another agent

Any agent that reads the Agent Skills format can use this skill — copy the folder into that agent's skills directory.

Claude Code — .claude/skills

git clone --depth 1 https://github.com/SciMate-AI/HPC-Skills.git /tmp/HPC-Skills
mkdir -p .claude/skills
cp -r /tmp/HPC-Skills/skills/hpc-gaussian .claude/skills/hpc-gaussian

Restart Claude Code after copying so it picks up the new skill.

Use it in TypingMind

Enable Hpc Gaussian in any TypingMind chat and the model takes it from there. Its name and description sit in the system prompt, and the moment a request matches, the model loads the full instructions itself — you never invoke it by hand, and it costs no tokens until it is actually used.

The model loads Hpc Gaussian on its own as soon as a request matches it.

Works with any AI model

AI skills are plain Markdown instructions rather than provider-specific code, so Hpc Gaussian is not tied to the model it was written for. Install it once in TypingMind and use it with GPT-5, Claude, Gemini, Grok, DeepSeek, Mistral, Llama, or a local model you run yourself — all on your own API keys.

Loaded only when it is needed
The system prompt carries just the name and description. The instructions are fetched on the first matching request, so an idle skill costs nothing.
Switch models mid-chat
Because the skill is instructions rather than code, changing model does not break it — the next model reads the same SKILL.md.

Skill instructions

This is the SKILL.md content the model loads. Read it before installing — a skill is instructions your model will follow.

HPC Gaussian

Treat Gaussian as a staged quantum-chemistry workflow built around a valid input deck and explicit checkpoint policy.

Start

Read references/workflow-manual.md before creating or editing a Gaussian input file.
Read references/input-and-link0-matrix.md when mapping Link 0 directives, route keywords, title, charge, multiplicity, and geometry blocks.
Read references/geometry-charge-spin.md when the structure, charge, multiplicity, or fragment logic is uncertain.
Read references/method-basis-and-jobtype.md when choosing the method, basis set, and job type.
Read references/scf-opt-freq-and-solvation.md when choosing SCF, optimization, frequency, or solvent settings.
Read references/checkpoint-restart-and-artifacts.md when designing checkpoint, restart, formatted-checkpoint, or cube workflows.
Read references/cluster-execution-playbook.md when staging a Gaussian workflow for scheduler-backed cluster execution.
Read references/error-recovery.md when parsing, SCF, optimization, frequency, or restart behavior fails.

Additional References

Load these on demand:

references/error-pattern-dictionary.md for structured SCF, geometry, and restart failure signatures

Reusable Templates

Use assets/templates/ when a concrete starting input is needed, especially:

sp_water.gjf
opt_freq_water.gjf
gaussian-g16-slurm.sh

Guardrails

Do not invent Gaussian keywords or Link 0 directives.
Do not treat charge and multiplicity as cosmetic metadata.
Do not run restart-sensitive workflows without an explicit checkpoint policy.
Do not copy route sections from unrelated systems without checking method, basis, and job intent.

Outputs

Summarize:

job type
method and basis selection
charge and multiplicity
checkpoint or restart policy
expected key outputs and next stage

Bundled files

The model reads these on demand while the skill is loaded. They are exposed as readable files and are never executed.

Frequently asked questions

What does the Hpc Gaussian AI skill do?

Why use Hpc Gaussian on TypingMind?

Because you install it once and use it with any model. Hpc Gaussian is plain Markdown rather than provider-specific code, so the same skill runs on GPT-5, Claude, Gemini, Grok, or a local model — and you can switch model mid-chat without it breaking. TypingMind runs on your own API keys, so you pay providers directly instead of a per-seat subscription, and your skills and chats stay in your own storage.

How do I install Hpc Gaussian in TypingMind?

Open Plugins → Skills → Install from GitHub in TypingMind and paste https://github.com/SciMate-AI/HPC-Skills/tree/main/skills/hpc-gaussian. TypingMind reads its SKILL.md and bundles its files and installs it as a skill you can enable per chat.

Which AI models can use Hpc Gaussian?

Any model you connect in TypingMind. AI skills are plain Markdown instructions rather than provider-specific code, so GPT, Claude, Gemini, Grok, and local models can all load this skill when a request matches it.

How many AI models can I use with Hpc Gaussian?

As many as you like. As long as a model supports skills, you can use Hpc Gaussian with it — GPT, Claude, Gemini, Grok, DeepSeek, Mistral, Llama and more — all on TypingMind with your own API keys.

Is the Hpc Gaussian AI skill free?

Yes. It is published on GitHub by SciMate-AI under the MIT license. You only pay your own AI provider for the tokens you use.

What are AI skills?

An AI skill is a reusable instruction bundle that teaches an AI model how to do one specific task. It follows the open Agent Skills format: a SKILL.md file with a name and description, plus any scripts, templates or reference files the model may need. The model reads the instructions only when your request matches the skill, so an installed skill costs nothing until it is used.

How are AI skills different from plugins or MCP servers?

A plugin or MCP server gives a model new tools to call — code that runs somewhere and returns a result. An AI skill gives the model knowledge and process instead: how to approach a task, which steps to follow, what good output looks like. Skills are plain Markdown, so they need no server, no API key and no runtime, and they work with any model.

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Overview

Installation

Install in TypingMind

Install in another agent

Use it in TypingMind

Works with any AI model

Skill instructions

HPC Gaussian

Start

Additional References

Reusable Templates

Guardrails

Outputs

Bundled files

Frequently asked questions

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