fit-LANL2DZ is not available for shaded elements
| (a) | No ECP; Pople 6-31G basis used |
|---|---|
| (b) | Wadt & Hay (Ref. 1176) |
| (c) | Hay & Wadt (Ref. 432) |
| (d) | Hay & Wadt (Ref. 431) |
| (e) | Hay (Ref. 433) |
| (f) | Hay & Martin (Ref. 430) |
| Element | Core | Max Projector | Valence |
|---|---|---|---|
| H–He | none | none | (2s) |
| Li–Ne | none | none | (3s,2p) |
| Na–Ar | [Ne] | (2s,2p) | |
| K–Ca | [Ne] | (3s,3p) | |
| Sc–Cu | [Ne] | (3s,3p,2d) | |
| Zn | [Ar] | (2s,2p,2d) | |
| Ga–Kr | [Ar]+3d | (2s,2p) | |
| Rb–Sr | [Ar]+3d | (3s,3p) | |
| Y–Ag | [Ar]+3d | (3s,3p,2d) | |
| Cd | [Kr] | (2s,2p,2d) | |
| In–Xe | [Kr]+4d | (2s,2p) | |
| Cs–Ba | [Kr]+4d | (3s,3p) | |
| La | [Kr]+4d | (3s,3p,2d) | |
| Hf–Au | [Kr]+4d+4f | (3s,3p,2d) | |
| Hg | [Xe]+4f | (2s,2p,2d) | |
| Tl | [Xe]+4f+5d | (2s,2p,2d) | |
| Pb–Bi | [Xe]+4f+5d | (2s,2p) | |
| U–Pu | [Xe]+4f+5d | (3s,3p,2d,2f) |
Note that Q-Chem 4.2.2 and later versions also support the LANL2DZ-SV basis, which employs SV basis functions (instead of 6-31G) on H, Li-Ne elements (like some other quantum chemistry packages).