Full configuration interaction calculations on Be2

Stefano Evangelisti, Gian Luigi Bendazzoli, Laura Gagliardi

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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.

Original languageEnglish (US)
Pages (from-to)47-56
Number of pages10
JournalChemical Physics
Volume185
Issue number1
DOIs
StatePublished - Jul 1 1994

Bibliographical note

Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.

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