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8.16 A Brief Guide to Q-Chem’s Built-In ECPs 8.16.5 The fit-CRENBS ECP at a Glance 8.16.7 The SRLC ECP at a Glance

8.16.6 The fit-CRENBL ECP at a Glance

(April 13, 2024)

(a)	No ECP; Pople 6-311G basis used
(b)	Pacios & Christiansen (Ref. 925 Pacios L. F., Christiansen P. A. J. Chem. Phys. (1985), 82, pp. 2664. Link )
(c)	Hurley, Pacios, Christiansen, Ross, & Ermler (Ref. 543 Hurley M. M., Pacios L. F., Christiansen P. A. J. Chem. Phys. (1986), 84, pp. 6840. Link )
(d)	LaJohn, Christiansen, Ross, Atashroo, & Ermler (Ref. 675 LaJohn L. A. et al. J. Chem. Phys. (1987), 87, pp. 2812. Link )
(e)	Ross, Powers, Atashroo, Ermler, LaJohn, & Christiansen (Ref. 1068 Ross R. B. et al. J. Chem. Phys. (1990), 93, pp. 6654. Link )
(f)	Ermler, Ross, & Christiansen (Ref. 332 Ermler W. C., Ross R. B., Christiansen P. A. Int. J. Quantum Chem. (1991), 40, pp. 829. Link )
(g)	Ross, Gayen, & Ermler (Ref. 1067 Ross R. B., Gayen S., Ermler W. C. J. Chem. Phys. (1994), 100, pp. 8145. Link )
(h)	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	(3s)
Li–Ne	[He]	S	(4s,4p)
Na–Mg	[He]	S	(6s,4p)
Al–Ar	[Ne]	P	(4s,4p)
K–Ca	[Ne]	P	(5s,4p)
Sc–Zn	[Ne]	P	(7s,6p,6d)
Ga–Kr	[Ar]	P	(3s,3p,4d)
Rb–Sr	[Ar]+3d	D	(5s,5p)
Y–Cd	[Ar]+3d	D	(5s,5p,4d)
In–Xe	[Kr]	D	(3s,3p,4d)
Cs–La	[Kr]+4d	D	(5s,5p,4d)
Ce–Lu	[Xe]	D	(6s,6p,6d,6f)
Hf–Hg	[Kr]+4d+4f	F	(5s,5p,4d)
Tl–Rn	[Xe]+4f	F	(3s,3p,4d)
Fr–Ra	[Xe]+4f+5d	F	(5s,5p,4d)
Ac–Pu	[Xe]+4f+5d	F	(5s,5p,4d,4f)
Am–Lr	[Xe]+4f+5d	F	(0s,2p,6d,5f)

Table 8.14: Supported elements for the fit-CRENBL ECP.