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Scientific article
English

Complete Active Space Configuration Interaction calculations with optimized orbitals: application to Li2

Published inInternational journal of quantum chemistry, vol. 55, no. 3, p. 277-280
Publication date1995
Abstract

We performed CAS-CI calculations on Li2 using a set of molecular orbitals (MO) optimized with a procedure that, in the case of highly symmetric molecules, permits extraction of a small set of MO out of a large set of atomic orbitals (AO). The dimension of the CAS-CI space was of about 12 million symmetry-adapted determinants. We determined some spectroscopic constants of Li2 with three different atomic basis sets of increasing quality. The values obtained with the largest atomic basis set are very close to the experimental results.

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Citation (ISO format)
EVANGELISTI, Stefano, BENDAZZOLI, Gian Luigi, GAGLIARDI, Laura. Complete Active Space Configuration Interaction calculations with optimized orbitals: application to Li2. In: International journal of quantum chemistry, 1995, vol. 55, n° 3, p. 277–280. doi: 10.1002/qua.560550309
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ISSN of the journal0020-7608
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