chemtools-plan-calculation

name	chemtools-plan-calculation
description	Plan a computational chemistry calculation before input syntax is written. Use when the user wants ordered stages, assumptions, required scientific decisions, or a strategy for a new calculation rather than an input file or immediate launch.

Plan a chemistry calculation

Use the Chemtools plan_calculation MCP tool. The operation is read-only and does not inspect files, render program syntax, or launch a job.

1. Establish the required specification: program, concise system label, distinct elements, charge, multiplicity, and ordered stages.
2. Ask for missing charge, multiplicity, or stage intent instead of inventing it. Group closely related missing facts into one concise question.
3. Include method, functional, basis, ECP, relativistic treatment, geometry source and units, solvent, or state strategy only when the user supplied or explicitly settled them.
4. Call plan_calculation and report the ordered stage dependencies, decisions already resolved, remaining decisions, assumptions, uncertainty, and next action.
5. Keep energy ordering, electronic-state assignment, and method suitability conditional where the returned evidence does.

NWChem currently provides the calculation-planning backend. For another program, return the tool's unsupported-capability result and do not fabricate a generic plan under that program's name.

Call draft_input only after the required decisions are settled and the user asks for native input text. Call launch_run only for an existing reviewed input and an explicit execution request.