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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 8.16.5 The fit-CRENBS ECP at a Glance

8.16.4 The fit-SBKJC ECP at a Glance

(April 13, 2024)

fit-SBKJC is not available for shaded elements

(a)	No ECP; Pople 3-21G basis used
(b)	Stevens, Basch, & M. Krauss (Ref. 1180 Stevens W. J., Basch H., Krauss M. J. Chem. Phys. (1984), 81, pp. 6026. Link )
(c)	Stevens, Krauss, Basch, & Jasien (Ref. 1181 Stevens W. J. et al. Can. J. Chem. (1992), 70, pp. 612. Link )
(d)	Cundari & Stevens (Ref. 260 Cundari T. R., Stevens W. J. J. Chem. Phys. (1993), 98, pp. 5555. Link )

Element	Core	Max Projector	Valence
H–He	none	none	(2s)
Li–Ne	[He]	$S$	(2s,2p)
Na–Ar	[Ne]	$P$	(2s,2p)
K–Ca	[Ar]	$P$	(2s,2p)
Sc–Ga	[Ne]	$P$	(4s,4p,3d)
Ge–Kr	[Ar]+3d	$D$	(2s,2p)
Rb–Sr	[Kr]	$D$	(2s,2p)
Y–In	[Ar]+3d	$D$	(4s,4p,3d)
Sn–Xe	[Kr]+4d	$D$	(2s,2p)
Cs–Ba	[Xe]	$D$	(2s,2p)
La	[Kr]+4d	$F$	(4s,4p,3d)
Ce–Lu	[Kr]+4d	$D$	(4s,4p,1d,1f)
Hf–Tl	[Kr]+4d+4f	$F$	(4s,4p,3d)
Pb–Rn	[Xe]+4f+5d	$F$	(2s,2p)

Table 8.12: Supported elements for the fit-SBKJC ECP.