Triple excitation effects in coupled cluster calculations of Verdet constants

Authors
Coriani, S Jorgensen, P Christiansen, O Gauss, J
Citation
S. Coriani et al., Triple excitation effects in coupled cluster calculations of Verdet constants, CHEM P LETT, 330(3-4), 2000, pp. 463-470
Citations number
35
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
330
Issue
3-4
Year of publication
2000
Pages
463 - 470
Database
ISI
SICI code
0009-2614(20001110)330:3-4<463:TEEICC>2.0.ZU;2-6
Abstract
The CC3 approach has been employed to calculate the Verdet constants of N-2 , C2H2, and CH4. For N-2 and C2H2, relatively large triples contributions a re found which need to be included in order to reach close agreement with t he experimental constants. (C) 2000 Elsevier Science B.V. All rights reserv ed.