TY - JOUR
T1 - Complete active‐space configuration interaction with optimized orbitals
T2 - Application to Li2
AU - Evangelisti, Stefano
AU - Bendazzoli, Gian Luigi
AU - Gagliardi, Laura
PY - 1995/8/5
Y1 - 1995/8/5
N2 - 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.
AB - 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.
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U2 - 10.1002/qua.560550309
DO - 10.1002/qua.560550309
M3 - Article
AN - SCOPUS:84981605142
SN - 0020-7608
VL - 55
SP - 277
EP - 280
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 3
ER -