Shermo

Shermo calculates molecular thermodynamic properties to support thermochemistry analyses in quantum chemistry.

Key Features:

• Compatibility: Compatible with outputs from Gaussian, ORCA, GAMESS-US, and NWChem.
• Decomposition of Thermodynamic Quantities: Decomposes thermodynamic quantities into contributions from various sources.
• Temperature and Pressure Scanning: Performs scans of thermodynamic properties across ranges of temperature and pressure.
• Quasi-Rigid-Rotor Harmonic Oscillator Models: Implements two quasi-RRHO models to address low-frequency vibrational modes.
• Frequency Scale Factors: Allows specification of different frequency scale factors for calculating distinct thermodynamic quantities.
• Conformation-Weighted Data Evaluation: Evaluates conformation-weighted thermodynamic data for molecules with multiple conformers.

Scientific Applications:

• Quantum Chemistry Thermochemistry: Provides accurate thermodynamic data for quantum chemistry thermochemical analyses.
• Temperature/Pressure-Dependent Studies: Enables assessment of molecular thermochemical behavior across temperature and pressure ranges.
• Conformational Thermodynamics: Supports thermodynamic evaluation of systems with multiple conformations.
• Materials and Biochemical Studies: Supports investigations relevant to materials design and biochemical process thermodynamics.

Methodology:

Computational methods explicitly include two quasi-RRHO models, adjustable frequency scale factors, decomposition of thermodynamic quantities, conformation-weighted averaging, temperature and pressure scanning, and compatibility with outputs from Gaussian, ORCA, GAMESS-US, and NWChem.