Complete active‐space configuration interaction with optimized orbitals: Application to Li2

Stefano Evangelisti, Gian Luigi Bendazzoli, Laura Gagliardi

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

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. © 1995 John Wiley & Sons, Inc.

Original languageEnglish (US)
Pages (from-to)277-280
Number of pages4
JournalInternational Journal of Quantum Chemistry
Volume55
Issue number3
DOIs
StatePublished - Aug 5 1995

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