Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence

摘要

This paper proposes a systematic way to modify standard basis sets for use in NMR spin-spin coupling calculations,which allows the high sensitivity of this property to the basis set to be handled in a manner which remains computationally feasible.The new basis set series is derived by uncontracting a standard basis set,such as correlation-consistent aug-cc-pVTZ,and extending it by systematically adding tight s and d functions.For elements in different rows of the periodic table,different progressions of functions are added.The new basis sets are shown to approach the basis set limit for calculations on a range of molecules containing hydrogen and first and second row atoms.