COUPLED-CLUSTER CALCULATIONS OF THE POLARIZABILITY OF FURAN

Authors
CHRISTIANSEN O HALKIER A JORGENSEN P
Citation
O. Christiansen et al., COUPLED-CLUSTER CALCULATIONS OF THE POLARIZABILITY OF FURAN, Chemical physics letters, 281(4-6), 1997, pp. 438-444
Citations number
19
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
281
Issue
4-6
Year of publication
1997
Pages
438 - 444
Database
ISI
SICI code
0009-2614(1997)281:4-6<438:CCOTPO>2.0.ZU;2-1
Abstract
The polarizability of furan has been investigated using the coupled cl uster CCS, CC2 and CCSD models. Integral-direct techniques have been a pplied and calculations containing up to 322 basis functions have been employed. The results have been compared with experimental data and r esults of previous calculations. Explicit inclusion of dispersion effe cts is important for obtaining accurate frequency-dependent polarizabi lities. (C) 1997 Elsevier Science B.V.