Frequency-dependent polarizabilities and first hyperpolarizabilities of COand H2O from coupled cluster calculations

Authors
Christiansen, O Gauss, J Stanton, JF
Citation
O. Christiansen et al., Frequency-dependent polarizabilities and first hyperpolarizabilities of COand H2O from coupled cluster calculations, CHEM P LETT, 305(1-2), 1999, pp. 147-155
Citations number
27
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
305
Issue
1-2
Year of publication
1999
Pages
147 - 155
Database
ISI
SICI code
0009-2614(19990514)305:1-2<147:FPAFHO>2.0.ZU;2-#
Abstract
Frequency-dependent electronic polarizabilities and first hyperpolarizabili ties for CO and H2O have been investigated in coupled-cluster response theo ry calculations, Triple excitation effects have been considered by means of the CC3 model which has recently been implemented for frequency-dependent polarizabilities and first hyperpolarizabilities. The final estimates for p olarizabilities and first hyperpolarizabilities are in good agreement with experimental results. (C) 1999 Elsevier Science B.V. All rights reserved.