Поиск переходного состояния NEB-TS в ORCA

★ 7.5 · general

orca-neb-ts is a Claude Code skill that runs NEB-TS transition state searches in ORCA, building a minimum energy path (MEP) between a reactant and a product, configuring image count (nimages), CI-NEB settings, and verifying the TS by exactly one imaginary frequency. The workflow is assembled with the graph-based catgo_workflow tool, which wires two separate structure input nodes to the orca_neb_ts node via the structure and structure_product handles, then submits the job to the Expanse HPC cluster via SLURM with configurable walltime and partition. An optional freq node can be chained to the NEB node for explicit TS confirmation. Output files include ORCA_MEP_trj.xyz, ORCA.NEB.log, and property JSON; the per-image energy curve and imaginary-frequency check are parsed with orca-pi (OPI). This skill is aimed at computational chemists who need to calculate reaction barriers or locate transition-state geometries.