𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Relativistic Gaussian basis sets for the elements K – Uuo

✍ Scribed by Knut Faegri Jr


Publisher
Springer
Year
2001
Tongue
English
Weight
107 KB
Volume
105
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Relativistic Gaussian basis sets for mol
✍ Yoshihiro Watanabe; Hiroshi Tatewaki; Toshikatsu Koga; Osamu Matsuoka 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 70 KB

## Abstract Relativistic single‐family exponent Gaussian basis sets for molecular calculations are presented for the 80 atoms ~1~H through ~80~Hg. The exponent parameters shared by Gaussian basis functions of all symmetry species are fully optimized. Two nucleus models of uniformly charged sphere a

Optimized Gaussian basis sets for use wi
✍ J.-P. Blaudeau; L. A. Curtiss 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 162 KB

Correlation-consistent valence basis sets were developed for the third-row main block Ž . elements K, Ca, GaᎏKr for use with relativistic effective core potentials. These basis sets are somewhat larger than double-zeta in size, with polarization functions, and are balanced for use in both Hartree᎐Fo

Universal Gaussian basis set for relativ
✍ G.L. Malli; A.B.F. Da Silva; Yasuyuki Ishikawa 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 323 KB

A universal Gaussian basis set is developed for ab initio relativistic Dirac-Fock calculations on atoms and molecules. The results of the matrix Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations using the universal Gaussian basis set are presented for the atoms, He (Z=2) thr

Gaussian basis sets for the fourth-row m
✍ Ann Strömberg; Odd Gropen; Ulf Wahlgren 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 383 KB 👁 1 views

## Abstract Gaussian basis sets, consisting of 15 s‐type, 11 p‐type, and 6 d‐type functions, for the fourth‐row main group elements, In‐Xe, are presented. In order to compare these basis sets with larger ones, calculations have been performed in I~2~ and TeO~2~.