IRC Verification with Sella

Verify that a saddle-point-optimized TS connects the intended reactant and product.

Scope

• Domain: molecular chemistry only (non-periodic systems).
• Trigger: user has optimized reactant/product + optimized TS and needs IRC endpoint verification.
• Exclusions: periodic systems and barrier-only workflows.

Tool

verify_irc_sella.py

Runs forward/reverse IRC from the TS, optionally relaxes endpoints, then checks mapping quality.

Use with MACE