Examples
This curated selection introduces introductory and representative workflows; it is not an exhaustive catalog. See the repository’s samples directory for additional molecules and advanced configurations. Those files require a source checkout and are not bundled with release archives.
These guides use the installed rustiq executable. Basis sets are not distributed
with RustiQ: download them explicitly, or import independently obtained JSON files
with rustiq basis import /path/to/basis.json when offline. Automatic downloads
must be enabled explicitly with --auto-download or
RUSTIQ_AUTO_DOWNLOAD; --no-auto-download prevents them. See
basis availability for offline and online builds.
| Example and objective | Basis | Guide and prerequisites |
|---|---|---|
| H₂ / RHF: first calculation | STO-3G | First calculation; create the XYZ file and obtain the basis. |
| OH / UHF: open-shell calculation | STO-3G | Hartree–Fock; create the OH geometry and obtain the basis. |
| H₂ / RHF-MP2: electron correlation | STO-3G | MP2; first create H₂ as in the first calculation. |
| OH / UHF-MP2: open-shell correlation | STO-3G | Open-shell MP2; create OH as in the HF guide. |
| Inspect and transform XYZ geometry | None | Geometry; create an XYZ file. |
| Parameterized and batch studies | STO-3G and 6-31G | Nickel studies; obtain both bases. No separate Nickel executable is needed. |
| Create, inspect, verify and rerun bundles; reuse AO ERIs | STO-3G | Portable bundles; first prepare the H₂ input and basis. |