8.16.7 The SRLC ECP at a Glance

(July 14, 2022)

SRLC is not available for shaded elements

(a)	No ECP; Pople 6-31G basis used
(b)	Fuentealba, Preuss, Stoll, & von Szentpály (Ref. 354 Fuentealba P. et al. Chem. Phys. Lett. (1982), 89, pp. 418. Link )
(c)	Fuentealba, von Szentpály, Preuss, & Stoll (Ref. 356 Fuentealba P. et al. J. Phys. B: At. Mol. Opt. Phys. (1985), 18, pp. 1287. Link )
(d)	Bergner, Dolg, Küchle, Stoll, & Preuss (Ref. 96 Bergner A. et al. Mol. Phys. (1993), 80, pp. 1431. Link )
(e)	Nicklass, Dolg, Stoll, & Preuss, (Ref. 864 Nicklass A. et al. J. Chem. Phys. (1995), 102, pp. 8942. Link )
(f)	Schautz, Flad, & Dolg (Ref. 1057 Schautz F., Flad H.-J., Dolg M. Theor. Chem. Acc. (1998), 99, pp. 231. Link )
(g)	Fuentealba, Stoll, von Szentpály, Schwerdtfeger, & Preuss (Ref. 355 Fuentealba P. et al. J. Phys. B: At. Mol. Opt. Phys. (1983), 16, pp. L323. Link )
(h)	von Szentpály, Fuentealba, Preuss, & Stoll (Ref. 1233 von Szentpály L. et al. Chem. Phys. Lett. (1982), 93, pp. 555. Link )
(i)	Küchle, Dolg, Stoll, & Preuss (Ref. 642 Küchle W. et al. Mol. Phys. (1991), 74, pp. 1245. Link )
(j)	Küchle (Ref. )

Element	Core	Max Projector	Valence
H–He	none	none	(2s)
Li–Be	[He]	$P$	(2s,2p)
B–N	[He]	$D$	(2s,2p)
O–F	[He]	$D$	(2s,3p)
Ne	[He]	$D$	(4s,4p,3d,1f)
Na–P	[Ne]	$D$	(2s,2p)
S–Cl	[Ne]	$D$	(2s,3p)
Ar	[Ne]	$F$	(4s,4p,3d,1f)
K–Ca	[Ar]	$D$	(2s,2p)
Zn	[Ar]+3d	$D$	(3s,2p)
Ga–As	[Ar]+3d	$F$	(2s,2p)
Se–Br	[Ar]+3d	$F$	(2s,3p)
Kr	[Ar]+3d	$G$	(4s,4p,3d,1f)
Rb–Sr	[Kr]	$D$	(2s,2p)
In–Sb	[Kr]+4d	$F$	(2s,2p)
Te–I	[Kr]+4d	$F$	(2s,3p)
Xe	[Kr]+4d	$G$	(4s,4p,3d,1f)
Cs–Ba	[Xe]	$D$	(2s,2p)
Hg–Bi	[Xe]+4f+5d	$G$	(2s,2p,1d)
Po–At	[Xe]+4f+5d	$G$	(2s,3p,1d)
Rn	[Xe]+4f+5d	$G$	(2s,2p,1d)
Ac–Lr	[Xe]+4f+5d	$G$	(5s,5p,4d,3f,2g)

Table 8.15: Supported elements for the SRLC ECP.

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