tanabesugano-compute

name	tanabesugano-compute
description	Guides agents using the TanabeSugano MCP server to compute eigenvalues, Tanabe-Sugano diagrams, and term-symbol energies for d2-d8 transition-metal complexes. Use when the user asks about ligand-field splitting, octahedral d-d transitions, Racah parameters (B, C), or absorption spectra interpretation. DO NOT USE for unrelated quantum chemistry or for crystal structure analysis.

tanabesugano-compute

User problem statement

I need eigenvalues or a full Tanabe-Sugano diagram for a d^n octahedral complex, and I want the AI to drive the computation instead of asking me to run a Python script.

Available MCP tools

Tool	Use it when
ts_supported_configs	First call. Confirms d_count is supported and surfaces default Racah B, C.
ts_explain	Get a one-paragraph orientation on a configuration (ground term, typical spectrum).
ts_terms_table_data	Need eigenvalues for a single (Dq, B, C) point as sorted machine-readable rows (replaces the removed ts_compute).
ts_compute_app	Same data as ts_terms_table_data but as an in-chat sortable DataTable for the user.
ts_fit_spectrum	Back out Dq and Racah B from observed UV-Vis absorption peaks.
ts_diagram_app	Need a swept Tanabe-Sugano diagram as an in-chat Chart.js plot.
ts_plot_png	Need a static visual. Returns a matplotlib PNG. Default visualisation — low token cost.
ts_plot_view	Same data as ts_diagram_app but plain Chart.js without the title/metric header — slightly cheaper payload.

Workflow

1. Call ts_supported_configs if d_count is uncertain.
2. Call ts_explain to ground the discussion in the correct ground term.
3. For a fit-to-spectrum task: feed measured peaks to ts_fit_spectrum to get (Dq, B) directly; if a coarse sweep is needed instead, use ts_diagram_app (or ts_plot_view) at default Racah B/C and read off the candidate region.
4. Render the final fitted region with ts_plot_png for static delivery, or ts_diagram_app for an interactive in-chat panel.

Tips

• All energies are in cm^-1 unless explicitly normalized (normalize=True divides by B).
• Use ts_explain once per session rather than calling repeatedly — the description is static per d_count.
• If the tool returns a ComputeError, surface the error string verbatim to the user rather than retrying with random parameters.

Do not use for

• Non-octahedral geometries (tetrahedral, square-planar) — not modeled.
• Spin-orbit coupling or zero-field splitting — not in the Hamiltonian.
• Arbitrary multireference quantum chemistry — out of scope.

Expected outcome

The agent answers a coordination-chemistry question with concrete numerical results and (when helpful) a single PNG, without asking the user to run any script.