ORCA PED Analyzer v2.9.4

ORCA PED Analyzer v2.9.4

Automated release generated after an update to the ORCA PED Analyzer source code.

Desktop applications are available for Linux x86_64, Windows x86_64,
macOS Apple Silicon, and macOS Intel.

Zenodo DOI: https://doi.org/10.5281/zenodo.21935626

ORCA PED Analyzer v2.9.3

ORCA PED Analyzer v2.9.3

Automated release generated after an update to the ORCA PED Analyzer source code.

Desktop applications are available for Linux x86_64, Windows x86_64,
macOS Apple Silicon, and macOS Intel.

Zenodo DOI: https://doi.org/10.5281/zenodo.21933125

ORCA PED Analyzer v2.9.2

ORCA PED Analyzer v2.9.2

Automated release generated after an update to the ORCA PED Analyzer source code.

Desktop applications are available for Linux x86_64, Windows x86_64,
macOS Apple Silicon, and macOS Intel.

Zenodo DOI: https://doi.org/10.5281/zenodo.21932932

ORCA PED Analyzer v2.9.1

ORCA PED Analyzer v2.9.1

Automated release generated after an update to ORCA PED Analyzer.

Desktop applications are available for Linux x86_64, Windows x86_64,
macOS Apple Silicon, and macOS Intel.

Zenodo DOI: https://doi.org/10.5281/zenodo.21930923

ORCA PED Analyzer v2.9.0

ORCA PED Analyzer v2.9.0

This release adds a graphical desktop launcher and native packaged builds while keeping the scientific PED analysis engine unchanged.

New in v2.9.0

• Graphical launcher for selecting the central ORCA .hess file and optional VPT2/GVPT2 .out file.
• Linux x86_64 AppImage.
• Windows x86_64 standalone executable.
• macOS Apple Silicon DMG.
• macOS Intel x86_64 DMG.
• Automated cross-platform builds through GitHub Actions.
• SHA-256 checksums for all release binaries.

The command-line interface remains available and is the reference interface for advanced options and scripted workflows.

The packaged desktop builds are currently unsigned, so Windows SmartScreen or macOS Gatekeeper may display a warning on first launch.

ORCA PED Analyzer v2.8.0

ORCA PED Analyzer v2.8.0

First public release of ORCA PED Analyzer.

Highlights

• Molecule-agnostic potential-energy distribution (PED) analysis of ORCA harmonic normal modes
• Automatic construction of a non-redundant internal-coordinate representation
• Normalized diagonal internal-coordinate PED
• Conservative topology-aware vibrational assignments
• Detection and reporting of mixed vibrational modes
• Optional ORCA VPT2/GVPT2 integration
• Analysis of fundamentals, overtones and combination bands
• IR-spectrum generation
• CSV export of assignments and PED contributions
• Avogadro CJSON export with consistent ORCA/PED mode numbering
• Full methodological and user documentation

Testing on different molecular systems, bug reports, validation results,
suggestions and contributions are very welcome.