Official Resources
- Homepage (Krylov): https://iopenshell.usc.edu/downloads/
- Homepage (Mosey): https://github.com/mosey-group/ezSpectra
- Publication: WIREs Comput. Mol. Sci. 12, e1546 (2022)
- License: Varies by package
Overview
Note: Two distinct software packages share this name:
- ezSpectra Suite (Krylov Group): Toolkit for electronic spectroscopy (photoelectron, absorption) with vibronic structure via Franck-Condon factors.
- ezSpectra (Mosey Group): Python package for vibrational spectra from MD trajectories.
Scientific domain: Electronic/vibrational spectroscopy simulation
Target user community: Spectroscopists, photochemists
Theoretical Methods
Krylov Suite:
- Franck-Condon factors (ezFCF)
- Dyson orbitals for photoionization (ezDyson)
- Vibronic coupling
Mosey Package:
- MD trajectory analysis
- Dipole/polarizability correlation
- IR, Raman, VCD spectra
Capabilities (CRITICAL)
- ezFCF: Franck-Condon factors for vibronic spectra
- ezDyson: Photoionization cross-sections
- Vibrational: IR, Raman, VCD from MD
- Electronic: Photoelectron spectra
- Absorption: UV-Vis with vibronic structure
Sources: Krylov group website, GitHub repositories
Key Strengths
Krylov Suite:
- Vibronic structure
- Photoionization
- Q-Chem integration
- Well-documented
Mosey Package:
- MD-based spectra
- Python native
- CP2K compatible
- Open source
Inputs & Outputs
- Input formats: Q-Chem output (Krylov), MD trajectories (Mosey)
- Output data types: Simulated spectra, Franck-Condon factors
Limitations & Known Constraints
- Two packages: Name ambiguity
- Code-specific: Different input requirements
- Documentation: Varies by package
- Scope: Each specialized for its domain
Comparison with Other Tools
- vs Gaussian FC: ezFCF more specialized
- vs Phonopy-Spectroscopy: Different approaches (MD vs phonons)
- Unique strength: Vibronic structure (Krylov), MD spectra (Mosey)
Application Areas
- Photoelectron spectroscopy
- UV-Vis absorption with vibronic structure
- IR/Raman from dynamics
- Photochemistry
Best Practices
- Identify correct package for your needs
- Validate against experimental spectra
- Use appropriate theory level
- Check convergence parameters
Community and Support
- Krylov group (USC)
- Mosey group (Queen's)
- Active development
- Published methodologies
Verification & Sources
Primary sources:
- Krylov: https://iopenshell.usc.edu/downloads/
- Mosey: https://github.com/mosey-group/ezSpectra
- WIREs Comput. Mol. Sci. 12, e1546 (2022)
Confidence: VERIFIED
Verification status: ✅ VERIFIED
- Websites: ACCESSIBLE
- Source: AVAILABLE
- Method: Vibronic/MD spectroscopy