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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

(February 4, 2022)

fit-CRENBS is not available for shaded elements

(a) No ECP; Pople STO-3G basis used
(b) Hurley, Pacios, Christiansen, Ross, & Ermler (Ref. 497)
(c) LaJohn, Christiansen, Ross, Atashroo & Ermler (Ref. 617)
(d) Ross, Powers, Atashroo, Ermler, LaJohn & Christiansen (Ref. 979)
(e) Nash, Bursten, & Ermler (Ref. 812)
Element Core Max Projector Valence
H–He none none (1s)
Li–Ne none none (2s,1p)
Na–Ar none none (3s,2p)
K–Ca none none (4s,3p)
Sc–Zn [Ar] P (1s,0p,1d)
Ga–Kr [Ar]+3d D (1s,1p)
Y–Cd [Kr] D (1s,1p,1d)
In–Xe [Kr]+4d D (1s,1p)
La [Xe] D (1s,1p,1d)
Hf–Hg [Xe]+4f F (1s,1p,1d)
Tl–Rn [Xe]+4f+5d F (1s,1p)
Table 8.13: Supported elements for the fit-CRENBS ECP.