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Near Hartree–Fock quality GTO basis sets for the first- and third-row atoms

✍ Scribed by Partridge, Harry

Book ID
120313992
Publisher
American Institute of Physics
Year
1989
Tongue
English
Weight
619 KB
Volume
90
Category
Article
ISSN
0021-9606

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📜 SIMILAR VOLUMES

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
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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,

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We have applied a discretized version of the generator coordinate Hartree᎐Fock method to generate adapted Gaussian basis sets for atoms Cs Ž . Ž . Zs55 to Lr Z s 103 . Our Hartree᎐Fock total energy results, for all atoms studied, are better than the corresponding Hartree᎐Fock energy results attained