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8.16 A Brief Guide to Q-Chem’s Built-In ECPs 8.16.1 Introduction 8.16.3 The fit-LANL2DZ ECP at a Glance

8.16.2 The fit-HWMB ECP at a Glance

(April 13, 2024)

fit-HWMB is not available for shaded elements

(a)	No ECP; Pople STO-3G basis used
(b)	Wadt & Hay (Ref. 1277 Wadt W. R., Hay P. J. J. Chem. Phys. (1985), 82, pp. 284. Link )
(c)	Hay & Wadt (Ref. 474 Hay P. J., Wadt W. R. J. Chem. Phys. (1985), 82, pp. 299. Link )
(d)	Hay & Wadt (Ref. 473 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 8.10: Supported elements for the fit-HWMB ECP.