Расчёт IRC в ORCA для анализа пути реакции

★ 7.5 · general

orca-irc is a Claude Code skill that generates ORCA input files for IRC (Intrinsic Reaction Coordinate) calculations and post-processes the results. It covers the full workflow: collecting transition state geometry, charge, multiplicity, method, and basis set; generating the input file with proper Hessian handling (reading an existing .hess file, or computing analytical or numerical frequencies); and extracting the reaction-path energy profile and endpoint geometries from ORCA 6.x output. Optional HPC submission via the CatGo workflow engine is also supported. Use this skill to confirm that a transition state connects to the expected reactants and products, trace a minimum energy path, or verify that a candidate geometry is a true first-order saddle point before running IRC.