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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.
(c) Hay & Wadt (Ref.  432 Hay P. J., Wadt W. R.
J. Chem. Phys.
(1985), 82, pp. 299.
(d) Hay & Wadt (Ref.  431 Hay P. J., Wadt W. R.
J. Chem. Phys.
(1985), 82, pp. 270.
(e) Hay (Ref.  433 Hay P. J.
J. Chem. Phys.
(1983), 79, pp. 5469.
(f) Hay & Martin (Ref.  430 Hay P. J., Martin R. L.
J. Chem. Phys.
(1998), 109, pp. 3875.
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).