title: Accurate prediction of nuclear magnetic resonance shielding constants: towards the accuracy of CCSD(T) complete basis set limit.
abstract: In this work, we have calculated the nuclear magnetic resonance (NMR) shielding constants for 42 molecules at the levels of second order Mo̸ller-Plesset perturbation (MP2) and coupled-cluster singles and doubles model augmented by perturbative corrections for triple excitations CCSD(T). Basis set extrapolations to the complete basis set (CBS) limit have been performed. A focal-point analysis method for magnetic parameters was proposed here, which adds the [σ(e)(CCSD(T)) - σ(e)(MP2)] difference to the MP2∕CBS number to approximate the corresponding CCSD(T)∕CBS value. Systematical comparison has demonstrated the usefulness of this FPA-M∕CBS scheme.
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
authors.forename: Meng
authors.initials: M
authors.lastname: Sun
authors.forename: Igor Ying
authors.initials: IY
authors.lastname: Zhang
authors.forename: Anan
authors.initials: A
authors.lastname: Wu
authors.forename: Xin
authors.initials: X
authors.lastname: Xu
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D011789:Quantum Theory