Non-empirical approximate calculations f
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J.L. Koster; P.J.A. Ruttink
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Article
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1972
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Elsevier Science
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English
β 261 KB
Calculations are reported for the ground states of H2 and H3 in which the original atomic orbital basis is tranc formed to a symmetricaliy orthonormal atomic orbital basis. Complete configuration interaction is carried out and the results arc shown to be in good ageement with ab initio calculations.