The hartree-fock and the correlation ene
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W. Kutzelnigg; R. Ahlrichs; I. Labib-Iskander; W.A. Bingel
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Article
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1967
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Elsevier Science
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English
⚖ 334 KB
The method of solving the two-electron Schrcdinger equation numerically by o';ect calculation oE approximate natural orbitals is applied to the H3 ion for different nuclear configurations, usirg a basis of Gaussian lobe functions. For the equilateral triangular equilibrium configuration and the lowe