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Configuration interaction: Molecular orbitals for accurate calculations on diatomics

✍ Scribed by Fernando Rei Ornellas; Stanley Hagstrom

Book ID
104804405
Publisher
Springer
Year
1982
Tongue
English
Weight
316 KB
Volume
62
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Valence type vacant orbitals for configu
Valence type vacant orbitals for configuration interaction calculations
✍ Suehiro Iwata πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 427 KB

A method 1s proposed to &.tel-mme the valence type vacant orbttals, which are suitable for CI calculauons and Toor the UUti guess orbrtals m MC SCF calcularions The method ~+a applied to calculae. the ionization energies cd $erles of molecules and to draw the potenhal energy curves of various states

Accurate basis sets for atomic configura
Accurate basis sets for atomic configuration interaction calculations
✍ Ying Ming Poon πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 312 KB

Hartree-Fock-Slater program and a compatible box potential program are developed to generate complete basis sets for configuration interaction calculations using many-body perturbation theory. Several problems in previous methods are remedied. Examples are given for Pr 3~and Np3Δ©ons. Good orthogonal