Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond
2000; American Institute of Physics; Volume: 113; Issue: 14 Linguagem: Inglês
10.1063/1.1290609
ISSN1520-9032
AutoresKarol Kowalski, Piotr Piecuch,
Tópico(s)Molecular Spectroscopy and Structure
ResumoThe recently proposed renormalized and completely renormalized CCSD(T) and CCSD(TQ) methods, which can be viewed as generalizations of the noniterative perturbative CCSD(T) and CCSD(TQf) schemes and which result from the more general method of moments of coupled-cluster equations, are applied to the dissociation of the ground-state N2 molecule. It is shown that the renormalized and completely renormalized CCSD(T) and CCSD(TQ) methods provide significantly better results for large N–N separations than their unrenormalized CCSD(T) and CCSD(TQf) counterparts.
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