| 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
- Call
ts_supported_configs if d_count is uncertain.
- Call
ts_explain to ground the discussion in the correct ground term.
- 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.
- 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.
