TY - JOUR
T1 - Full configuration interaction calculations on Be2
AU - Evangelisti, Stefano
AU - Bendazzoli, Gian Luigi
AU - Gagliardi, Laura
N1 - Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1994/7/1
Y1 - 1994/7/1
N2 - 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.
AB - 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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U2 - 10.1016/0301-0104(94)00103-0
DO - 10.1016/0301-0104(94)00103-0
M3 - Article
AN - SCOPUS:26544462819
SN - 0301-0104
VL - 185
SP - 47
EP - 56
JO - Chemical Physics
JF - Chemical Physics
IS - 1
ER -