✦ LIBER ✦

Contraction of Gaussian basis sets for second-row diatomic molecules

✍ Scribed by J.C Pinheiro; F.E Jorge; E.V.R de Castro

Book ID: 114143638
Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 90 KB
Volume: 491
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(99)00083-4

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Small gaussian basis sets for second-row

Small gaussian basis sets for second-row atoms

✍ T. A. Claxton; N. A. Smith 📂 Article 📅 1971 🏛 Springer 🌐 English ⚖ 413 KB

Gaussian basis sets for the first and se

Gaussian basis sets for the first and second row atoms

✍ B. Roos; P. Siegbahn 📂 Article 📅 1970 🏛 Springer 🌐 English ⚖ 267 KB

Distributed Gaussian basis sets: A stoch

Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules

✍ S. Wilson 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB

Distributed basis sets of s-type Gaussian function for diatomic molecules are developed in which the disposition of the off-nucleus expansion centers are determined by a stochastic variational technique. The utility of this approach is investigated by means of prototype matrix Hartree᎐Fock calculati

General contraction of Gaussian basis se

General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms

✍ Almlöf, Jan; Taylor, Peter R. 📂 Article 📅 1987 🏛 American Institute of Physics 🌐 English ⚖ 897 KB

Gaussian basis functions for use in mole

Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms

✍ T.H. Dunning Jr. 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 500 KB

An improved generator coordinate Hartree

An improved generator coordinate Hartree–Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules

✍ J. C. Pinheiro; F. E. Jorge; E. V. R. de Castro 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 373 KB 👁 2 views

Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B 2 , C 2 , BeO, CN -, LiF,