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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

(December 20, 2021)

fit-CRENBS is not available for shaded elements

(a) No ECP; Pople STO-3G basis used
(b) Hurley, Pacios, Christiansen, Ross, & Ermler (Ref.  497 Hurley M. M., Pacios L. F., Christiansen P. A.
J. Chem. Phys.
(1986), 84, pp. 6840.
(c) LaJohn, Christiansen, Ross, Atashroo & Ermler (Ref.  617 LaJohn L. A. et al.
J. Chem. Phys.
(1987), 87, pp. 2812.
(d) Ross, Powers, Atashroo, Ermler, LaJohn & Christiansen (Ref.  979 Ross R. B. et al.
J. Chem. Phys.
(1990), 93, pp. 6654.
(e) Nash, Bursten, & Ermler (Ref.  812 Nash C. S., Bursten B. E., Ermler W. C.
J. Chem. Phys.
(1997), 106, pp. 5133.
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 8.14: Supported elements for the fit-CRENBS ECP.