Shielding polarizabilities calculated at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations.
Articolo
Data di Pubblicazione:
2002
Abstract:
The nuclear magnetic shielding polarizabilities of N$_2$, F$_2$,
CO, HF, HCl, HCN, HNC and C$_2$H$_2$ have been computed at the
coupled-cluster singles and doubles (CCSD) level augmented by a
perturbative treatment of triple excitations [CCSD(T)] using
gauge-including atomic orbitals (GIAOs) and a mixed
analytical-numerical approach based on the numerical
differentiation of analytically evaluated shieldings. Extended
basis sets have been employed to ensure results close to the basis
set limit, and convergence of the electron-correlation treatment is
investigated.
Tipologia CRIS:
01.01 Articolo in rivista
Elenco autori:
Rizzo, Antonio
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