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8.16 A Brief Guide to Q-Chem’s Built-In ECPs 8.16.4 The fit-SBKJC ECP at a Glance 8.16.6 The fit-CRENBL ECP at a Glance

8.16.5 The fit-CRENBS ECP at a Glance

(April 13, 2024)

fit-CRENBS is not available for shaded elements

(a)	No ECP; Pople STO-3G basis used
(b)	Hurley, Pacios, Christiansen, Ross, & Ermler (Ref. 543 Hurley M. M., Pacios L. F., Christiansen P. A. J. Chem. Phys. (1986), 84, pp. 6840. Link )
(c)	LaJohn, Christiansen, Ross, Atashroo & Ermler (Ref. 675 LaJohn L. A. et al. J. Chem. Phys. (1987), 87, pp. 2812. Link )
(d)	Ross, Powers, Atashroo, Ermler, LaJohn & Christiansen (Ref. 1068 Ross R. B. et al. J. Chem. Phys. (1990), 93, pp. 6654. Link )
(e)	Nash, Bursten, & Ermler (Ref. 882 Nash C. S., Bursten B. E., Ermler W. C. J. Chem. Phys. (1997), 106, pp. 5133. Link )

Element	Core	Max Projector	Valence
H–He	none	none	(1s)
Li–Ne	none	none	(2s,1p)
Na–Ar	none	none	(3s,2p)
K–Ca	none	none	(4s,3p)
Sc–Zn	[Ar]	$P$	(1s,0p,1d)
Ga–Kr	[Ar]+3d	$D$	(1s,1p)
Y–Cd	[Kr]	$D$	(1s,1p,1d)
In–Xe	[Kr]+4d	$D$	(1s,1p)
La	[Xe]	$D$	(1s,1p,1d)
Hf–Hg	[Xe]+4f	$F$	(1s,1p,1d)
Tl–Rn	[Xe]+4f+5d	$F$	(1s,1p)

Table 8.13: Supported elements for the fit-CRENBS ECP.