Tako DocsCalculation Overview
This page routes calculation work in the interface. The shared scientific state, worker lifecycle, completion states, and provenance rules are defined once in Calculation Foundations and Execution Model. Artifact meanings are collected in the Calculation Artifact Reference.
Choose an operation
| Scientific question | Interface procedure | Scientific chapter |
|---|---|---|
| What are the energy, forces, stress, or electronic properties at this geometry? | Run a Single-Point Calculation | Single-Point Energies and Properties |
| What nearby geometry is stationary? | Optimize a Structure | Geometry Optimization |
| How does the system evolve over time? | Run Molecular Dynamics | Molecular Dynamics |
| What are the molecular normal modes? | Calculate Vibrations | Molecular Vibrations |
| Is a periodic structure dynamically stable? | Calculate Phonons | Crystal Phonons |
| What powder pattern follows from this structure? | Simulate XRD | Powder Diffraction |
| What simplified electronic excitations are predicted? | Simulate UV–Vis | Electronic Excitations and UV–Visible Spectra |
| What path connects two known states? | Calculate a Reaction Path | Nudged Elastic Band Method |
| Is a candidate a first-order saddle? | Refine a Transition State | Transition States and the Dimer Method |
| Where are density-derived weak-interaction regions? | Run a Single-Point Calculation (request NCI cubes) · Inspect Cube and Grid Data (build the surface) | Density Fields, NCI Analysis, and Volumetric Data |
Before opening a calculation dialog
Confirm that the active tab contains the intended structure, atom ordering, periodic cell, constraints, charge, and spin state. Endpoint operations additionally require compatible endpoint structures. Calculator selection is treated in Choosing a Method; exact interface controls are described in Choose a Calculator.
After a run, a completed workspace is not by itself a scientifically accepted result. Follow the convergence and interpretation rules in the corresponding scientific chapter, then inspect the numerical artifacts rather than relying on the plot alone.