𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Generalized Hylleraas–Gaussian basis sets applied to the variational treatment of two-electron atoms

✍ Scribed by A. Flores-Riveros

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
187 KB
Volume
66
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Generator coordinate Hartree–Fock method
Generator coordinate Hartree–Fock method applied to the choice of a contracted Gaussian basis for the second-row atoms
✍ J. C. Pinheiro; A. B. F. Da Silva; M. Trsic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB 👁 2 views

The generator coordinate Hartree᎐Fock GCHF method is employed as a criterion for the selection of a 18 s12 p Gaussian basis for the atoms Na᎐Ar. The role of the weight functions in the assessment of the numerical integration range of the GCHF Ž . equations is shown. The extended basis is then contra

On the use of Gaussian basis sets to sol
On the use of Gaussian basis sets to solve the hartree—fock—dirac equation. I. Application to one-electron atomic systems
✍ P.J.C. Aerts; W.C. Nieuwpoort 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 402 KB

The solutions of the matrix representation of the Dirac equation obtained by expansion in Gaussian basis sets are examined. The basis sets consist of non-relativistically energy-optimized Cartesian Gaussians, properly balanced by a basis set constraint, or a generalized modified [a • p] representati

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,