| Keyword | Effect |
|---|
Acc2E N | ERI screening threshold = 10⁻ᴺ (default 12) |
UltraFine | Use a larger integration grid |
Eri auto | Fast SP + Rys hybrid (S/P→SP, higher-L→Rys, MD fallback) |
Eri md | McMurchie–Davidson for all quartets (default) |
Eri sp / Eri spfast | Force SP-fast paths, MD fallback |
Eri rys / Eri rysquadrature | Prefer Rys quadrature, MD fallback |
NoSymm | Disable point-group symmetry |
Grid coarse|fine|ultrafine | DFT integration grid (future) |
Relativistic dk|zora|none | Relativistic Hamiltonian (future) |
FcMod N | Freeze core shells (per atom) |
Semiempirical name | Activate a semiempirical method |
| Engine | Eri value | Best for | Notes |
|---|
| McMurchieDavidson | md | All systems (default) | Universal, correct for all angular momenta |
| SpFast | sp, spfast | Organic molecules (H,C,N,O,F) | 10× ERI speedup for S/P shells only |
| Rys | rys, rysquadrature | Transition metals, D/F+ | Rys-first path with MD fallback |
| Auto | auto | General use | Fast SP + Rys routing, MD fallback |
See INT Section for detailed descriptions and examples.