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

9.7.6 The SRLC ECP at a Glance



SRLC is not available for shaded elements

(a) No ECP; Pople 6-31G basis used
(b) Fuentealba, Preuss, Stoll, & von Szentpály (Ref. 275)
(c) Fuentealba, von Szentpály, Preuss, & Stoll (Ref. 277)
(d) Bergner, Dolg, Küchle, Stoll, & Preuss (Ref. 82
(e) Nicklass, Dolg, Stoll, & Preuss, (Ref. 664)
(f) Schautz, Flad, & Dolg (Ref. 807)
(g) Fuentealba, Stoll, von Szentpály, Schwerdtfeger, & Preuss (Ref. 276)
(h) von Szentpály, Fuentealba, Preuss, & Stoll (Ref. 946)
(i) Küchle, Dolg, Stoll, & Preuss (Ref. 503)
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)