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

8.16.2 The fit-HWMB ECP at a Glance

(December 20, 2021)

fit-HWMB is not available for shaded elements

(a) No ECP; Pople STO-3G 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
)
Element Core Max Projector Valence
H–He none none (1s)
Li–Ne none none (2s,1p)
Na–Ar [Ne] P (1s,1p)
K–Ca [Ne] P (2s,1p)
Sc–Cu [Ne] P (2s,1p,1d)
Zn [Ar] D (1s,1p,1d)
Ga–Kr [Ar]+3d D (1s,1p)
Rb–Sr [Ar]+3d D (2s,1p)
Y–Ag [Ar]+3d D (2s,1p,1d)
Cd [Kr] D (1s,1p,1d)
In–Xe [Kr]+4d D (1s,1p)
Cs–Ba [Kr]+4d D (2s,1p)
La [Kr]+4d D (2s,1p,1d)
Hf–Au [Kr]+4d+4f F (2s,1p,1d)
Hg [Xe]+4f F (1s,1p,1d)
Tl–Bi [Xe]+4f+5d F (1s,1p)
Table 8.11: Supported elements for the fit-HWMB ECP.