Connected quadruples for the frequencies of O-3

Authors
Kucharski, SA Bartlett, RJ
Citation
Sa. Kucharski et Rj. Bartlett, Connected quadruples for the frequencies of O-3, J CHEM PHYS, 110(17), 1999, pp. 8233-8235
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
110
Issue
17
Year of publication
1999
Pages
8233 - 8235
Database
ISI
SICI code
0021-9606(19990501)110:17<8233:CQFTFO>2.0.ZU;2-N
Abstract
Coupled cluster methods with full inclusion of quadruples (T-4) are not yet applicable to O-3 frequencies, but a recently proposed noniterative quadru ples method [CCSDT(Q(f))] offers an similar to n(7) evaluation. We report l arge basis set results for O-3's structure and harmonic vibrational frequen cies, improving agreement with experiment over CCSDT. (C) 1999 American Ins titute of Physics. [S0021-9606(99)31717-7].