✦ LIBER ✦

Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements

✍ Scribed by Check, Catherine E.; Faust, Timothy O.; Bailey, John M.; Wright, Brian J.; Gilbert, Thomas M.; Sunderlin, Lee S.

Book ID: 115502715
Publisher: American Chemical Society
Year: 2001
Tongue: English
Weight: 109 KB
Volume: 105
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp011945l

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A set of d-polarization functions for ps

A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg

✍ A. Höllwarth; M. Böhme; S Dapprich; A.W. Ehlers; A. Gobbi; V. Jonas; K.F. Köhler 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 251 KB

A set of five-component d-type polarization functions has been optimized for the main group elements Al-Bi at the energetically lowest lying s2p" electronic states for use with the effective core potentials of Hay and Wadt at the CISD level of theory. Also a set of f-type polarization functions is s

A set of d-polarization functions for ps

A set of d-polarization functions for pseudo-potential basis sets of the main group elements Al-Bi and f-type polarization functions for Zn, Cd, Hg (Chem. Phys. Letters 208 (1993) 237)

✍ A. Höllwarth; M. Böhme; S. Dapprich; A.W. Ehlers; A. Gobbi; V. Jonas; K.F. Köhle 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 28 KB