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8.16 A Brief Guide to Q-Chem’s Built-In ECPs 8.16.7 The SRLC ECP at a Glance 8.16.9 The Karlsruhe “def2” ECP at a Glance

8.16.8 The SRSC ECP at a Glance

(April 13, 2024)

SRSC is not available for shaded elements

(a)	No ECP; Pople 6-311G basis used
(b)	Leininger, Nicklass, Küchle, Stoll, Dolg, & Bergner (Ref. 724 Leininger T. et al. Chem. Phys. Lett. (1996), 255, pp. 274. Link )
(c)	Kaupp, Schleyer, Stoll, & Preuss (Ref. 607 Kaupp M. et al. J. Chem. Phys. (1991), 94, pp. 1360. Link )
(d)	Dolg, Wedig, Stoll, & Preuss (Ref. 311 Dolg M. et al. J. Chem. Phys. (1987), 86, pp. 866. Link )
(e)	Andrae, Häußermann, Dolg, Stoll, & Preuss (Ref. 44 Andrae D. et al. Theor. Chem. Acc. (1990), 77, pp. 123. Link )
(f)	Dolg, Stoll, & Preuss (Ref. 309 Dolg M., Preuss H. J. Chem. Phys. (1989), 90, pp. 1730. Link )
(g)	Küchle, Dolg, Stoll, & Preuss (Ref. 664 Küchle W. et al. J. Chem. Phys. (1994), 100, pp. 7535. Link )
(h)	Dolg, Stoll, Preuss, & Pitzer (Ref. 310 Dolg M. et al. J. Phys. Chem. (1993), 97, pp. 5852. Link )

Element	Core	Max Projector	Valence
H–He	none	none	(3s)
Li–Ne	none	none	(4s,3p,1d)
Na–Ar	none	none	(6s,5p,1d)
K	[Ne]	$F$	(5s,4p)
Ca	[Ne]	$F$	(4s,4p,2d)
Sc–Zn	[Ne]	$D$	(6s,5p,3d)
Rb	[Ar]+3d	$F$	(5s,4p)
Sr	[Ar]+3d	$F$	(4s,4p,2d)
Y–Cd	[Ar]+3d	$F$	(6s,5p,3d)
Cs	[Kr]+4d	$F$	(5s,4p)
Ba	[Kr]+4d	$F$	(3s,3p,2d,1f)
Ce–Yb	[Ar]+3d	$G$	(5s,5p,4d,3f)
Hf–Pt	[Kr]+4d+4f	$G$	(6s,5p,3d)
Au	[Kr]+4d+4f	$F$	(7s,3p,4d)
Hg	[Kr]+4d+4f	$G$	(6s,6p,4d)
Ac–Lr	[Kr]+4d+4f	$G$	(8s,7p,6d,4f)

Table 8.16: Supported elements for the SRSC ECP.