Ab initio calculations with a minimal set of Slater orbitals show that a satisfactory value for the ethane barrier is obtained with an orthogonal SCF-GF wavefunction if the strong orthogonality restriction is overcome through a second-order perturbative configuration interaction including a small amount of one-electron transfer between vicinal bonds.
G. F. Musso, G. Vallini and V. Magnasco, J. Chem. Soc., Faraday Trans. 2, 1976, 72, 1021 DOI: 10.1039/F29767201021
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