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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

(July 14, 2022)

SRSC is not available for shaded elements

(a) No ECP; Pople 6-311G basis used
(b) Leininger, Nicklass, Küchle, Stoll, Dolg, & Bergner (Ref.  703 Leininger T. et al.
Chem. Phys. Lett.
(1996), 255, pp. 274.
(c) Kaupp, Schleyer, Stoll, & Preuss (Ref.  589 Kaupp M. et al.
J. Chem. Phys.
(1991), 94, pp. 1360.
(d) Dolg, Wedig, Stoll, & Preuss (Ref.  301 Dolg M. et al.
J. Chem. Phys.
(1987), 86, pp. 866.
(e) Andrae, Häußermann, Dolg, Stoll, & Preuss (Ref.  41 Andrae D. et al.
Theor. Chem. Acc.
(1990), 77, pp. 123.
(f) Dolg, Stoll, & Preuss (Ref.  299 Dolg M., Preuss H.
J. Chem. Phys.
(1989), 90, pp. 1730.
(g) Küchle, Dolg, Stoll, & Preuss (Ref.  643 Küchle W. et al.
J. Chem. Phys.
(1994), 100, pp. 7535.
(h) Dolg, Stoll, Preuss, & Pitzer (Ref.  300 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 8.16: Supported elements for the SRSC ECP.