✦ LIBER ✦

Uniform quality Gaussian basis sets. II. Multiple optima of small Gaussian basis sets for first row elements

✍ Scribed by Mezey, Paul G.; Csizmadia, I. G.; Kari, Roy E.

Book ID: 120278686
Publisher: American Institute of Physics
Year: 1977
Tongue: English
Weight: 426 KB
Volume: 67
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.435198

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Uniform quality gaussian basis sets for

Uniform quality gaussian basis sets for molecular calculations. II. C2 hydrocarbons

✍ R. A. Poirier; R. Daudel; I. G. Csizmadia 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 302 KB

Gaussian basis sets for calculation of s

Gaussian basis sets for calculation of spin densities in first-row atoms

✍ Daniel M. Chipman 📂 Article 📅 1989 🏛 Springer 🌐 English ⚖ 788 KB

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. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

✍ Dunning, Thom H. 📂 Article 📅 1970 🏛 American Institute of Physics 🌐 English ⚖ 987 KB

Comparative study of Gaussian basis sets

Comparative study of Gaussian basis sets for calculation of core electron binding energies in first-row hydrides and glycine

✍ Iogann Tolbatov,Daniel M. Chipman 📂 Article 📅 2014 🏛 Springer 🌐 English ⚖ 579 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,