𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Different formulations of restricted hartree-fock method for transition-metal atoms

✍ Scribed by B. N. Plakhutin; A. B. Trofimov

Publisher
SP MAIK Nauka/Interperiodica
Year
1993
Tongue
English
Weight
861 KB
Volume
33
Category
Article
ISSN
0022-4766

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ni(CO)4 - A test of the Hartree-Fock app
Ni(CO)4 - A test of the Hartree-Fock approximation for transition-metal compounds
✍ K. Fægri Jr.; J. Almlöf 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 431 KB

Thegeometry of Ni(CO), has been optimized with basis sets of varying size, the larger ones being of near-Haruee-Fock quaIity.The best basis sets give a metal-&and bond distance 0.097 .S longer than experiment. Relativistic corrections have been obtained at the level of first-order pertubation theory

The performance of density functional/Ha
The performance of density functional/Hartree-Fock hybrid methods: the bonding in cationic first-row transition metal methylene complexes
✍ Max C. Holthausen; Matthias Mohr; Wolfram Koch 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 640 KB

Density functional theory/Hartree-Fock hybrid methods have been applied to the cationic methylene complexes MCH~of the first-row transition metals (M = Sc-Cu). A comparison of the computed results with earlier high-level ab initio MO calculations and experimental data is presented in order to assess

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