Can ordinary single-reference coupled-cluster methods describe the potential energy curve of N-2? The renormalized CCSDT(Q) study

Authors
Piecuch, P Kucharski, SA Kowalski, K
Citation
P. Piecuch et al., Can ordinary single-reference coupled-cluster methods describe the potential energy curve of N-2? The renormalized CCSDT(Q) study, CHEM P LETT, 344(1-2), 2001, pp. 176-184
Citations number
30
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
344
Issue
1-2
Year of publication
2001
Pages
176 - 184
Database
ISI
SICI code
0009-2614(20010817)344:1-2<176:COSCMD>2.0.ZU;2-3
Abstract
The recently proposed renormalized and completely renormalized CCSDT(Q) met hods, which result from the method of moments of coupled-cluster equations. have been implemented and applied to the potential energy curve of N-2. It is shown that the renormalized and completely renormalized CCSDT(Q) method s, employing the restricted Hartree-Fock reference, provide very good descr iption of the potential energy curve of N-2, in spite of the failure of the full CCSDT and perturbative CCSDT(Qr) approaches at large N-N separations. (C) 2001 Elsevier Science B.V. All rights reserved.