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8.16 A Brief Guide to Q-Chem’s Built-In ECPs

8.16.3 The fit-LANL2DZ ECP at a Glance

(December 20, 2021)

fit-LANL2DZ is not available for shaded elements

(a) No ECP; Pople 6-31G basis used
(b) Wadt & Hay (Ref.  1176 Wadt W. R., Hay P. J.
J. Chem. Phys.
(1985), 82, pp. 284.
Link
)
(c) Hay & Wadt (Ref.  432 Hay P. J., Wadt W. R.
J. Chem. Phys.
(1985), 82, pp. 299.
Link
)
(d) Hay & Wadt (Ref.  431 Hay P. J., Wadt W. R.
J. Chem. Phys.
(1985), 82, pp. 270.
Link
)
(e) Hay (Ref.  433 Hay P. J.
J. Chem. Phys.
(1983), 79, pp. 5469.
Link
)
(f) Hay & Martin (Ref.  430 Hay P. J., Martin R. L.
J. Chem. Phys.
(1998), 109, pp. 3875.
Link
)
Element Core Max Projector Valence
H–He none none (2s)
Li–Ne none none (3s,2p)
Na–Ar [Ne] P (2s,2p)
K–Ca [Ne] P (3s,3p)
Sc–Cu [Ne] P (3s,3p,2d)
Zn [Ar] D (2s,2p,2d)
Ga–Kr [Ar]+3d D (2s,2p)
Rb–Sr [Ar]+3d D (3s,3p)
Y–Ag [Ar]+3d D (3s,3p,2d)
Cd [Kr] D (2s,2p,2d)
In–Xe [Kr]+4d D (2s,2p)
Cs–Ba [Kr]+4d D (3s,3p)
La [Kr]+4d D (3s,3p,2d)
Hf–Au [Kr]+4d+4f F (3s,3p,2d)
Hg [Xe]+4f F (2s,2p,2d)
Tl [Xe]+4f+5d F (2s,2p,2d)
Pb–Bi [Xe]+4f+5d F (2s,2p)
U–Pu [Xe]+4f+5d F (3s,3p,2d,2f)
Table 8.12: Supported elements for the fit-LANL2DZ ECP.

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).