9.7 A Brief Guide to Q-Chem’s Built-In ECPs

9.7.3 The fit-SBKJC ECP at a Glance



fit-SBKJC is not available for shaded elements

(a) No ECP; Pople 3-21G basis used
(b) Stevens, Basch, & M. Krauss (Ref. 874)
(c) Stevens, Krauss, Basch, & Jasien (Ref. 875)
(d) Cundari & Stevens (Ref. 201)
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)