The dispersion interaction of Ne-Ne were studied using both the long range perturbative and the supramolecular approaches. Ab initio computations were performed in the framework of Full CI and CISD or Coupled Cluster methods. We found that supramolecular CC computations are in good agreement with Full CI results once the basis set superposition error (BSSE) is properly accounted for. On the other hand, the lack of size consistency of the CISD cannot be remedied by BSSE corrections.
A. Monari, G.L. Bendazzoli, S. Evangelisti, C. Angeli, N. Ben Amor, S. Borini, et al. (2007). The effect of the basis set superposition error on the calculation of dispersion interactions: a test study on the neon dimer. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3, 477-485 [10.1021/ct6003005].
The effect of the basis set superposition error on the calculation of dispersion interactions: a test study on the neon dimer
MONARI, ANTONIO;BENDAZZOLI, GIAN LUIGI;
2007
Abstract
The dispersion interaction of Ne-Ne were studied using both the long range perturbative and the supramolecular approaches. Ab initio computations were performed in the framework of Full CI and CISD or Coupled Cluster methods. We found that supramolecular CC computations are in good agreement with Full CI results once the basis set superposition error (BSSE) is properly accounted for. On the other hand, the lack of size consistency of the CISD cannot be remedied by BSSE corrections.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
