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

8.16.8 The SRSC ECP at a Glance

(December 20, 2021)

SRSC is not available for shaded elements

(a) No ECP; Pople 6-311G basis used
(b) Leininger, Nicklass, Küchle, Stoll, Dolg, & Bergner (Ref.  666 Leininger T. et al.
Chem. Phys. Lett.
(1996), 255, pp. 274.
(c) Kaupp, Schleyer, Stoll, & Preuss (Ref.  554 Kaupp M. et al.
J. Chem. Phys.
(1991), 94, pp. 1360.
(d) Dolg, Wedig, Stoll, & Preuss (Ref.  288 Dolg M. et al.
J. Chem. Phys.
(1987), 86, pp. 866.
(e) Andrae, Häußermann, Dolg, Stoll, & Preuss (Ref.  40 Andrae D. et al.
Theor. Chem. Acc.
(1990), 77, pp. 123.
(f) Dolg, Stoll, & Preuss (Ref.  286 Dolg M., Preuss H.
J. Chem. Phys.
(1989), 90, pp. 1730.
(g) Küchle, Dolg, Stoll, & Preuss (Ref.  607 Küchle W. et al.
J. Chem. Phys.
(1994), 100, pp. 7535.
(h) Dolg, Stoll, Preuss, & Pitzer (Ref.  287 Dolg M. et al.
J. Phys. Chem.
(1993), 97, pp. 5852.
Element Core Max Projector Valence
H–He none none (3s)
Li–Ne none none (4s,3p,1d)
Na–Ar none none (6s,5p,1d)
K [Ne] F (5s,4p)
Ca [Ne] F (4s,4p,2d)
Sc–Zn [Ne] D (6s,5p,3d)
Rb [Ar]+3d F (5s,4p)
Sr [Ar]+3d F (4s,4p,2d)
Y–Cd [Ar]+3d F (6s,5p,3d)
Cs [Kr]+4d F (5s,4p)
Ba [Kr]+4d F (3s,3p,2d,1f)
Ce–Yb [Ar]+3d G (5s,5p,4d,3f)
Hf–Pt [Kr]+4d+4f G (6s,5p,3d)
Au [Kr]+4d+4f F (7s,3p,4d)
Hg [Kr]+4d+4f G (6s,6p,4d)
Ac–Lr [Kr]+4d+4f G (8s,7p,6d,4f)
Table 8.17: Supported elements for the SRSC ECP.