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An intrinsic property of the hartree-fock model?

โœ Scribed by J. Largo-Cabrerizo

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
321 KB
Volume
70
Category
Article
ISSN
0009-2614

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The elastic constants of beryllium oxide are calculated at an ab initio all-electron Hartree-Fock level using an extended basis set. The addition of polarization functions to the oxygen basis set was necessary to obtain reasonable agreement with experiment in the case of the wurtzite structure while