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ms_gui_dmol3_optimize_current

Queue DMol3 geometry optimization on the active GUI document, specifying quality, theory level, and cores, and organize results in a dedicated calculation folder.

Instructions

Queue a DMol3 GeometryOptimization on the current GUI document and organize calculation outputs under a dedicated calculation name/folder.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
coresNo
chargeNo
dryRunNo
qualityNoMedium
exportFileNo
theoryLevelNoGGA
confirmTokenNo
documentNameNo
extraSettingsNo
resultDocumentNodmol3_optimized.xsd
calculationNameNoDMol3_GeometryOptimization

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observedv0.2.0-hardened.1

TDQS

B3.2/5.0
Behavior2/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

No annotations are provided, so the description carries the full burden of disclosing side effects. It states that the tool queues a calculation and organizes outputs, but it does not mention that dryRun defaults to true, that a confirmToken may be required, that a GUI session/document must be current, or that job execution is asynchronous. These are significant behavioral gaps for a queueing action.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness4/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is a single sentence with no filler, and the core action is front-loaded. However, it is so terse that it sacrifices useful behavioral and parameter context, so it earns a high but not top score for structure.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness2/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

For an 11-parameter tool with no annotations and no output schema, this description is materially incomplete. It omits prerequisites, dry-run/confirmation behavior, output details, and any guidance on parameter selection. An agent would need to inspect the raw schema and make risky assumptions to invoke it correctly.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters2/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

Schema description coverage is 0%, and the description only vaguely references 'dedicated calculation name/folder,' which maps to calculationName/resultDocument. The other nine parameters receive no explanatory support from the description. With such low coverage, the description fails to compensate.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose5/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description names a specific verb ('Queue'), a specific resource ('DMol3 GeometryOptimization'), and a target ('current GUI document'). It also distinguishes this from siblings like ms_gui_forcite_optimize_current and ms_gui_castep_current by naming the DMol3 method explicitly.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines3/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

The description implies use for DMol3 geometry optimization on the current document, but it does not explicitly state when to prefer this over the Forcite or CASTEP siblings, nor any exclusions. There is no when-not guidance, so the agent must infer usage from the method name alone.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.