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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

(December 20, 2021)

fit-SBKJC is not available for shaded elements

(a) No ECP; Pople 3-21G basis used
(b) Stevens, Basch, & M. Krauss (Ref.  1082 Stevens W. J., Basch H., Krauss M.
J. Chem. Phys.
(1984), 81, pp. 6026.
Link
)
(c) Stevens, Krauss, Basch, & Jasien (Ref.  1083 Stevens W. J. et al.
Can. J. Chem.
(1992), 70, pp. 612.
Link
)
(d) Cundari & Stevens (Ref.  240 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 8.13: Supported elements for the fit-SBKJC ECP.