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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.
Link
)
(c) LaJohn, Christiansen, Ross, Atashroo & Ermler (Ref.  617 LaJohn L. A. et al.
J. Chem. Phys.
(1987), 87, pp. 2812.
Link
)
(d) Ross, Powers, Atashroo, Ermler, LaJohn & Christiansen (Ref.  979 Ross R. B. et al.
J. Chem. Phys.
(1990), 93, pp. 6654.
Link
)
(e) Nash, Bursten, & Ermler (Ref.  812 Nash C. S., Bursten B. E., Ermler W. C.
J. Chem. Phys.
(1997), 106, pp. 5133.
Link
)
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.