TS Optimization with Sella

Optimize a transition-state guess and check whether it is a first-order saddle point.

Scope

• Domain: molecular chemistry only (non-periodic systems).
• Trigger: user has a TS guess and needs TS optimization plus frequency validation.
• Exclusions: periodic diffusion/path workflows (use chem-neb-barrier instead).

Tool

optimize_ts_sella.py

Runs Sella TS optimization followed by finite-difference vibrations.

Use with MACE