THE EFFECT OF TRIPLE EXCITATIONS IN COUPLED-CLUSTER CALCULATIONS OF FREQUENCY-DEPENDENT POLARIZABILITIES

Authors
CHRISTIANSEN O GAUSS J STANTON JF
Citation
O. Christiansen et al., THE EFFECT OF TRIPLE EXCITATIONS IN COUPLED-CLUSTER CALCULATIONS OF FREQUENCY-DEPENDENT POLARIZABILITIES, Chemical physics letters, 292(4-6), 1998, pp. 437-446
Citations number
32
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
292
Issue
4-6
Year of publication
1998
Pages
437 - 446
Database
ISI
SICI code
0009-2614(1998)292:4-6<437:TEOTEI>2.0.ZU;2-3
Abstract
Frequency-dependent polarizabilities have been implemented within the CC3 model. Comparison with full configuration interaction results show s that the triple excitation effects included in CC3 lead to a signifi cantly improved treatment for the dispersion of the polarizability of CH+. For the refractivity and polarizability anisotropy of N-2, better agreement with experiment is found for the CC3 results than for those obtained with the coupled cluster singles and doubles model. (C) 1998 Elsevier Science B.V. All rights reserved.