Calculate Gibbs energy corrections from DFT data using E_DFT, ZPE, and TS.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill gibbs-free-energy
Please help me install this Agent Skill. Skill: gibbs-free-energy Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gibbs Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill gibbs-free-energy
Compute Gibbs free energy from DFT data by combining electronic energy, zero-point energy, and entropic contributions, enabling accurate thermodynamics for surface and gas-phase species.
Provide E_DFT, frequencies, and phase to compute Gibbs energy for your system at the desired temperature.
High-intent search queries and answers about installing and using this skill.
Gibbs energy is computed as G = E_DFT + ZPE - TS. You supply electronic energy, frequencies, and phase data to calculate thermal corrections for adsorbed or gas-phase species at your target temperature.
The integrated pipeline runs geo_opt, freq, then gibbs_energy steps. You supply phase, temperature, and freq_cutoff parameters to obtain corrected thermodynamic values for surface and gas-phase species.
Yes, thermal corrections apply to both adsorbed and gas-phase species. You specify the phase parameter to compute Gibbs energy for catalytic surfaces and gas-phase references within the same reaction energetics workflow.
Yes, frequency analysis is required. The Gibbs energy calculation needs vibrational frequency outputs to determine zero-point energy and entropic contributions, making the freq step a mandatory prerequisite in the workflow pipeline.
The freq_cutoff parameter filters low-frequency vibrational modes that cause errors in ZPE and TS calculations. This is critical for adsorbed species where weak surface interactions produce spurious low-frequency modes.
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