Shielding polarizabilities calculated at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations.
Academic Article
Publication Date:
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.
Iris type:
01.01 Articolo in rivista
List of contributors: