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

8.16.6 The fit-CRENBL ECP at a Glance

(December 20, 2021)
(a) No ECP; Pople 6-311G basis used
(b) Pacios & Christiansen (Ref.  851 Pacios L. F., Christiansen P. A.
J. Chem. Phys.
(1985), 82, pp. 2664.
Link
)
(c) Hurley, Pacios, Christiansen, Ross, & Ermler (Ref.  497 Hurley M. M., Pacios L. F., Christiansen P. A.
J. Chem. Phys.
(1986), 84, pp. 6840.
Link
)
(d) LaJohn, Christiansen, Ross, Atashroo, & Ermler (Ref.  617 LaJohn L. A. et al.
J. Chem. Phys.
(1987), 87, pp. 2812.
Link
)
(e) Ross, Powers, Atashroo, Ermler, LaJohn, & Christiansen (Ref.  979 Ross R. B. et al.
J. Chem. Phys.
(1990), 93, pp. 6654.
Link
)
(f) Ermler, Ross, & Christiansen (Ref.  309 Ermler W. C., Ross R. B., Christiansen P. A.
Int. J. Quantum Chem.
(1991), 40, pp. 829.
Link
)
(g) Ross, Gayen, & Ermler (Ref.  978 Ross R. B., Gayen S., Ermler W. C.
J. Chem. Phys.
(1994), 100, pp. 8145.
Link
)
(h) 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 (3s)
Li–Ne [He] S (4s,4p)
Na–Mg [He] S (6s,4p)
Al–Ar [Ne] P (4s,4p)
K–Ca [Ne] P (5s,4p)
Sc–Zn [Ne] P (7s,6p,6d)
Ga–Kr [Ar] P (3s,3p,4d)
Rb–Sr [Ar]+3d D (5s,5p)
Y–Cd [Ar]+3d D (5s,5p,4d)
In–Xe [Kr] D (3s,3p,4d)
Cs–La [Kr]+4d D (5s,5p,4d)
Ce–Lu [Xe] D (6s,6p,6d,6f)
Hf–Hg [Kr]+4d+4f F (5s,5p,4d)
Tl–Rn [Xe]+4f F (3s,3p,4d)
Fr–Ra [Xe]+4f+5d F (5s,5p,4d)
Ac–Pu [Xe]+4f+5d F (5s,5p,4d,4f)
Am–Lr [Xe]+4f+5d F (0s,2p,6d,5f)
Table 8.15: Supported elements for the fit-CRENBL ECP.