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Uniform quality Gaussian basis sets. II. Multiple optima of small Gaussian basis sets for first row elements

✍ Scribed by Mezey, Paul G.; Csizmadia, I. G.; Kari, Roy E.


Book ID
120278686
Publisher
American Institute of Physics
Year
1977
Tongue
English
Weight
426 KB
Volume
67
Category
Article
ISSN
0021-9606

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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,