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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

(July 14, 2022)

fit-CRENBS is not available for shaded elements

(a) No ECP; Pople STO-3G basis used
(b) Hurley, Pacios, Christiansen, Ross, & Ermler (Ref.  526 Hurley M. M., Pacios L. F., Christiansen P. A.
J. Chem. Phys.
(1986), 84, pp. 6840.
(c) LaJohn, Christiansen, Ross, Atashroo & Ermler (Ref.  654 LaJohn L. A. et al.
J. Chem. Phys.
(1987), 87, pp. 2812.
(d) Ross, Powers, Atashroo, Ermler, LaJohn & Christiansen (Ref.  1039 Ross R. B. et al.
J. Chem. Phys.
(1990), 93, pp. 6654.
(e) Nash, Bursten, & Ermler (Ref.  857 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 8.13: Supported elements for the fit-CRENBS ECP.