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Improved generator coordinate Hartree–Fock method for molecular systems: application to H2, Li2and LiH

✍ Scribed by F. E. Jorge; R. Centoducatte; E.V.R. de Castro

Book ID
105887402
Publisher
Springer
Year
2000
Tongue
English
Weight
107 KB
Volume
103
Category
Article
ISSN
1432-2234

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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,