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Full configuration interaction calculations on Be2

Evangelisti, Stefano
Bendazzoli, Gian Luigi
Published in Chemical Physics. 1994, vol. 185, no. 1, p. 47-56
Abstract Valence full configuration interaction calculations are reported for the beryllium dimer using an ANO-type contraction and including up to g functions. It is shown that very large contracted basis sets are required in order to obtain a good value of the dissociation energy. The electronic energy curve is repulsive in the bond region if only s and p orbitals are used, and f and g orbitals account for about one half of the total dissociation energy. It is also shown that the use of molecular orbitals specifically optimized for the dimer can lead to a substantial improvement of bond distance and dissociation energy values.
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Research group Groupe Gagliardi
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EVANGELISTI, Stefano, BENDAZZOLI, Gian Luigi, GAGLIARDI, Laura. Full configuration interaction calculations on Be2. In: Chemical Physics, 1994, vol. 185, n° 1, p. 47-56. https://archive-ouverte.unige.ch/unige:3009

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