X

Search Results

Searching....

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.
Link
)
(c) Kaupp, Schleyer, Stoll, & Preuss (Ref.  554 Kaupp M. et al.
J. Chem. Phys.
(1991), 94, pp. 1360.
Link
)
(d) Dolg, Wedig, Stoll, & Preuss (Ref.  288 Dolg M. et al.
J. Chem. Phys.
(1987), 86, pp. 866.
Link
)
(e) Andrae, Häußermann, Dolg, Stoll, & Preuss (Ref.  40 Andrae D. et al.
Theor. Chem. Acc.
(1990), 77, pp. 123.
Link
)
(f) Dolg, Stoll, & Preuss (Ref.  286 Dolg M., Preuss H.
J. Chem. Phys.
(1989), 90, pp. 1730.
Link
)
(g) Küchle, Dolg, Stoll, & Preuss (Ref.  607 Küchle W. et al.
J. Chem. Phys.
(1994), 100, pp. 7535.
Link
)
(h) Dolg, Stoll, Preuss, & Pitzer (Ref.  287 Dolg M. et al.
J. Phys. Chem.
(1993), 97, pp. 5852.
Link
)
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.