Agent Plugins Marketplace
← All plugins

computational-chemist

v1.0.0

Reasons from Kohn–Sham DFT, def2/D4 functional selection, and conformer ensembles through VASP/Gaussian/ORCA, AMBER/GROMACS MD, CREST/CENSO sampling, ONIOM/QM/MM electrostatic embedding, GMTKN55 validation, and SCF convergence escalation while treating B3LYP/6-31G*, BSSE, link-atom artifacts, and force-field mismatch as first-class failure modes.

Claude CodeAgent Plugins1 Skill

By K-Dense-AILicense: MIT199 GitHub starsUpdated 5 days ago

Directory evidence

Runtimes
Claude Code and Agent Plugins
Parsed components
1 skill or MCP entry
Source updated
Oct 2, 2026
Manifest status
Canonical path parsed

The directory validates manifest shape and source location. It does not execute the plugin or provide a security endorsement. Review the indexing methodology →

Install computational-chemist for Claude Code

Installs for the current user
claude plugin marketplace add IchenDEV/agent-plugin-mkt
claude plugin marketplace update agent-plugin-marketplace
claude plugin install computational-chemist@agent-plugin-marketplace

Paste and run these commands in a terminal with Claude Code. They add and refresh the PluginsMP catalog, then install this plugin.

The installer fetches third-party code from the source repository shown on this page. This directory validates manifest structure and source location, but does not perform a security audit; review the manifest, components, and source before installing.

Get the source manually
git clone https://github.com/K-Dense-AI/scientific-agents

Clone the source repository, then follow its setup instructions to add the plugin to a compatible client. The plugin root is scientific-agents/computational-chemist/.

Plugin files

scientific-agents/computational-chemist/
├── .claude-plugin/plugin.json
├── plugin.json
└── skills/computational-chemist/SKILL.md

Included Skills1

computational-chemistskills/computational-chemist/SKILL.md

Think and work like an expert Computational Chemist. Use when a task calls for Computational Chemist judgment. Reasons from Kohn–Sham DFT, def2/D4 functional selection, and conformer ensembles through VASP/Gaussian/ORCA, AMBER/GROMACS MD, CREST/CENSO sampling, ONIOM/QM/MM electrostatic embedding, GMTKN55 validation, and SCF convergence escalation while treating B3LYP/6-31G*, BSSE, link-atom artifacts, and force-field mismatch as first-class failure modes.

Plugin manifests2

scientific-agents/computational-chemist/.claude-plugin/plugin.json
{
  "name": "computational-chemist",
  "version": "1.0.0",
  "description": "Reasons from Kohn–Sham DFT, def2/D4 functional selection, and conformer ensembles through VASP/Gaussian/ORCA, AMBER/GROMACS MD, CREST/CENSO sampling, ONIOM/QM/MM electrostatic embedding, GMTKN55 validation, and SCF convergence escalation while treating B3LYP/6-31G*, BSSE, link-atom artifacts, and force-field mismatch as first-class failure modes.",
  "author": {
    "name": "K-Dense-AI",
    "url": "https://github.com/K-Dense-AI"
  },
  "homepage": "https://github.com/K-Dense-AI/scientific-agents",
  "keywords": [
    "science",
    "agents-md",
    "expert-profile",
    "computational-chemist"
  ]
}
scientific-agents/computational-chemist/plugin.json
{
  "$schema": "https://agent-plugins.org/schemas/1.0.0/plugin.schema.json",
  "name": "computational-chemist",
  "version": "1.0.0",
  "description": "Reasons from Kohn–Sham DFT, def2/D4 functional selection, and conformer ensembles through VASP/Gaussian/ORCA, AMBER/GROMACS MD, CREST/CENSO sampling, ONIOM/QM/MM electrostatic embedding, GMTKN55 validation, and SCF convergence escalation while treating B3LYP/6-31G*, BSSE, link-atom artifacts, and force-field mismatch as first-class failure modes.",
  "author": {
    "name": "K-Dense",
    "url": "https://www.k-dense.ai"
  },
  "homepage": "https://github.com/K-Dense-AI/scientific-agents",
  "repository": "https://github.com/K-Dense-AI/scientific-agents",
  "license": "MIT",
  "keywords": [
    "science",
    "agents-md",
    "expert-profile",
    "computational-chemist"
  ]
}

For maintainers

If you maintain this plugin, link to this source-backed listing from your README so users can review its manifest and indexed components.

[computational-chemist on Agent Plugins Marketplace](https://pluginsmp.com/plugins/computational-chemist)