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

8.16.7 The SRLC ECP at a Glance

(December 20, 2021)

SRLC is not available for shaded elements

(a) No ECP; Pople 6-31G basis used
(b) Fuentealba, Preuss, Stoll, & von Szentpály (Ref.  338 Fuentealba P. et al.
Chem. Phys. Lett.
(1982), 89, pp. 418.
Link
)
(c) Fuentealba, von Szentpály, Preuss, & Stoll (Ref.  340 Fuentealba P. et al.
J. Phys. B
(1985), 18, pp. 1287.
Link
)
(d) Bergner, Dolg, Küchle, Stoll, & Preuss (Ref.  92 Bergner A. et al.
Mol. Phys.
(1993), 80, pp. 1431.
Link
)
(e) Nicklass, Dolg, Stoll, & Preuss, (Ref.  818 Nicklass A. et al.
J. Chem. Phys.
(1995), 102, pp. 8942.
Link
)
(f) Schautz, Flad, & Dolg (Ref.  996 Schautz F., Flad H.-J., Dolg M.
Theor. Chem. Acc.
(1998), 99, pp. 231.
Link
)
(g) Fuentealba, Stoll, von Szentpály, Schwerdtfeger, & Preuss (Ref.  339 Fuentealba P. et al.
J. Phys. B
(1983), 16, pp. L323.
Link
)
(h) von Szentpály, Fuentealba, Preuss, & Stoll (Ref.  1166 von Szentpály L. et al.
Chem. Phys. Lett.
(1982), 93, pp. 555.
Link
)
(i) Küchle, Dolg, Stoll, & Preuss (Ref.  606 Küchle W. et al.
Mol. Phys.
(1991), 74, pp. 1245.
Link
)
(j) Küchle (Ref.  )
Element Core Max Projector Valence
H–He none none (2s)
Li–Be [He] P (2s,2p)
B–N [He] D (2s,2p)
O–F [He] D (2s,3p)
Ne [He] D (4s,4p,3d,1f)
Na–P [Ne] D (2s,2p)
S–Cl [Ne] D (2s,3p)
Ar [Ne] F (4s,4p,3d,1f)
K–Ca [Ar] D (2s,2p)
Zn [Ar]+3d D (3s,2p)
Ga–As [Ar]+3d F (2s,2p)
Se–Br [Ar]+3d F (2s,3p)
Kr [Ar]+3d G (4s,4p,3d,1f)
Rb–Sr [Kr] D (2s,2p)
In–Sb [Kr]+4d F (2s,2p)
Te–I [Kr]+4d F (2s,3p)
Xe [Kr]+4d G (4s,4p,3d,1f)
Cs–Ba [Xe] D (2s,2p)
Hg–Bi [Xe]+4f+5d G (2s,2p,1d)
Po–At [Xe]+4f+5d G (2s,3p,1d)
Rn [Xe]+4f+5d G (2s,2p,1d)
Ac–Lr [Xe]+4f+5d G (5s,5p,4d,3f,2g)
Table 8.16: Supported elements for the SRLC ECP.