Individual skill
mopac
Semi-empirical quantum chemistry with MOPAC. Fast QM calculations for geometry optimization, properties, activation barriers, reaction pathways. Methods PM6, PM7, PM6-D3H4X for 1000x faster than DFT. For full DFT accuracy, use ase. For classical MD, use openmm.
skills/mopac/SKILL.md
Source commit 894598cd3a90891a077c254566276bd379038bad
What was checked
- Matches the observed repository HEAD
- Yes
- Scanner rules are current
- No
- Repository scan complete
- No
- Skill scan complete
- No
- Observed behavior
- Not checked yet
- Last checked
- Nov 5, 2026
These are observations at the recorded commit, not a guarantee of safety. Review the source before running it.
Install this skill
Choose an agent in your Stack or copy a command below. Commands fetch the pinned commit and copy only this skill directory. Existing destinations are refused. Copying a command does not install anything.
An install command is unavailable: current rules, complete repository and skill scans, an eligible behavior level and a permitted license are required.
Repository context
- Repository stars (not skill ratings)
- 251
- Repository last updated
- Oct 30, 2026
- License
- Apache-2.0
Observed agent integration: No specific integration evidence. Standard SKILL.md installation does not imply verified compatibility.
- engineering Derived category
Files and excerpt
File metadata and permitted, redacted excerpts come from the recorded scan. Source links are pinned to that commit.
Browse files
SKILL.mdcore · 6,762 bytesSKILL.mdcore · 6,762 bytesSKILL.mdcore · 6,762 bytesSKILL.mdcore · 6,762 bytesSKILL.mdcore · 6,762 bytesSKILL.mdcore · 6,762 bytesSKILL.mdcore · 6,762 bytesSKILL.mdcore · 6,762 bytesSKILL.mdcore · 6,762 bytesSKILL.mdcore · 6,762 bytesscripts/__pycache__/mopac_optimize.cpython-313.pycasset · 7,980 bytesscripts/__pycache__/mopac_properties.cpython-313.pycasset · 7,079 bytesscripts/mopac_optimize.pyruns · 5,884 bytesscripts/mopac_properties.pyruns · 5,108 bytes
Read excerpt
# MOPAC Semi-Empirical Quantum Chemistry
## Overview
MOPAC provides semi-empirical quantum chemistry calculations that are ~1000x faster than DFT while maintaining reasonable accuracy for many applications. This skill enables rapid computational investigation of reaction mechanisms, transition states, activation barriers, and molecular properties. MOPAC is ideal for high-throughput screening and rapid hypothesis testing in drug discovery and materials chemistry.
## Core Capabilities
### 1. Geometry Optimization
**Molecular Structures:**
Optimize small molecules and drug-like compounds:
