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Generalized diatomics-in-molecule method applied to the anion

✍ Scribed by A.K. Belyaev; A.S. Tiukanov; W. Domcke

Book ID
108088768
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
823 KB
Volume
325
Category
Article
ISSN
0301-0104

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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 πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 373 KB πŸ‘ 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,