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