On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

• Published in: Molecular physics Vol. 115; no. 1-2; pp. 144 - 160
• Main Authors: Faber, Rasmus, Buczek, Aneta, Kupka, Teobald, Sauer, Stephan P. A.
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 17.01.2017; Taylor & Francis Ltd
• Subjects: Anisotropy; Approximation; CCSD(T); Clusters; Complete basis set limit; Convergence; Extrapolation; Magnetic shielding; NMR shielding constant; Permissible error; Perturbation theory; water; zero-point vibrational correction

The method and basis set dependence of zero-point vibrational corrections (ZPVCs) to nuclear magnetic resonance shielding constants and anisotropies has been investigated using water as a test system. A systematic comparison has been made using the Hartree-Fock, second-order Møller-Plesset perturbat...