Compute vibrational frequencies, IR intensities, and thermochemistry for molecular systems using ORCA.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill orca-freq
Please help me install this Agent Skill. Skill: orca-freq Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/orca-freq Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill orca-freq
Compute vibrational frequencies, IR intensities, zero-point energy, and thermochemistry for molecular systems using ORCA, enabling automated, repeatable analysis from a pre-optimized geometry.
Load an optimized structure and run the ORCA frequency workflow to obtain frequencies, IR intensities, ZPE, and thermochemistry.
High-intent search queries and answers about installing and using this skill.
To compute vibrational frequencies and IR intensities, load an optimized molecular geometry into the ORCA frequency workflow, which parses outputs via an HPC graph workflow to deliver vibrational analysis and IR spectrum predictions.
ORCA vibrational analysis provides zero-point energy (ZPE), enthalpy, entropy, and Gibbs free energy at user-specified conditions, enabling thorough thermochemistry assessments for chemical systems in catalysis and materials science.
Yes, ORCA frequency calculations require a geometry optimized at the exact same level of theory, ensuring the vibrational analysis and resulting thermochemistry data are computed at a true energy minimum or transition state.
Yes, you can attach structure input and build opt to freq chains within a graph-based HPC workflow, optionally adding gibbs-energy steps to automate repeatable vibrational analysis and thermochemistry reporting.
ORCA vibrational analysis validates transition states by computing vibrational frequencies to confirm the presence of exactly one imaginary frequency, ensuring the geometry represents a true first-order saddle point.
Parse ORCA outputs for post-processing using OPI-compatible exports integrated into the workflow, streamlining the extraction of frequencies, IR intensities, and thermochemistry data for downstream analysis.
learningmatter-mitPerform DFT geometry optimization on molecular structures using ORCA.
learningmatter-mitGenerate and run custom ORCA .inp files for advanced quantum chemistry scenarios.
Hello-QMCalculate Gibbs energy corrections from DFT data using E_DFT, ZPE, and TS.
tondevrelRun ab initio quantum chemistry calculations with Hartree-Fock, DFT, MP2, and CCSD methods.
