Оптимизация геометрии молекул через ORCA

★ 7.5 · general

orca-opt is a Claude Code skill that runs ORCA geometry optimizations inside the CatGo platform. It handles DFT functional selection (B3LYP, PBE0, wB97X-D4, r2SCAN-3c), basis sets, dispersion corrections (D3BJ, D3, D4), charge, spin multiplicity, and convergence settings such as TightOpt or VeryTightOpt. Jobs are submitted via the graph-based `catgo_workflow` tool — not the task-based `catgo_workflow_engine`, which fails to auto-capture the viewer structure — and run on the Expanse HPC cluster using a Lustre-staged SLURM template. The skill is designed for isolated molecules, clusters, and complexes; periodic systems are out of scope and should use VASP or CP2K instead.