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ORCA PED Analyzer v2.8.0

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@SebRoLENS SebRoLENS released this 13 Aug 09:42
v2.8.0
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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.

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