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

2006; American Chemical Society; Volume: 2; Issue: 4 Linguagem: Inglês

10.1021/ct600110u

1549-9626

Wei Deng, James R. Cheeseman, Michael J. Frisch,

Molecular spectroscopy and chirality

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.