Résumé
Static longitudinal polarizabilities (a) and second hyperpolarizabilities (y) of model H2 chains have been calculated at different ab initio levels to address the performance of the recently proposed spin-component-scaled MP2 (SCS-MP2) method (Grimme, J. Chem Phys 2003, 118, 9095). For both α and γ, the SCS-MP2 method improves over the MP2 results in comparison with reference values evaluated at the CCSD(T) level. Differences from the reference are in the range of 4-6% for α and 1-4% for γ. In the case of γ, the SCS-MP2 scheme improves not only over MP2 but also MP4 and CCSD. Further studies are needed on conjugated systems to evaluate the generality of these results.
langue originale | Anglais |
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Pages (de - à) | 3103-3111 |
Nombre de pages | 9 |
journal | International Journal of Quantum Chemistry |
Volume | 109 |
Numéro de publication | 13 |
Les DOIs | |
Etat de la publication | Publié - 5 nov. 2009 |