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Ali Abou Taka edited this page Jul 29, 2025
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GaussKit is a Python-based toolkit for building and automating Gaussian quantum chemistry workflows.
This wiki provides documentation, usage guides, and development notes to help you get the most out of GaussKit, whether you're a user or a contributor.
| Milestone | Status | Description |
|---|---|---|
| Input Generators | ✅ Done | Create .com files for GS, ES, stability, and FC |
| Job Scheduler | ✅ Done | Automate Gaussian job pipelines (GS → ES → FC) |
| Log Analyzer | ✅ Done | Parse Gaussian logs for ⟨S²⟩, HOMO/LUMO, contamination |
| Vibronic Tool | ✅ Done | Generate and visualize FC spectra |
| Benchmark Generator | ✅ Done | Automate batch generation for benchmarking functional/basis |
| Output Parser | 🔄 In Progress | General-purpose parser for .log and .fchk files |
| IRC & PES Scans | 🧪 Planned | Support reaction pathway tools |
| ONIOM Builder | 🧪 Planned | Multi-layer model automation |
- Getting Started
- PIMOM Swap Generator
- Gaussian Input Generator
- Franck–Condon Generator
- Job Scheduler
- Benchmark Generator
- Log Analyzer
- Vibronic Summary Tool
- Advanced Usage
- Developer Notes
Want to contribute? Start here:
Ali Abou Taka 🐙 @aaboutaka 📧 abotaka.ali@gmail.com