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

Wei Deng; James R Cheeseman; Michael J Frisch

doi:10.1021/ct600110u

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

J Chem Theory Comput. 2006 Jul;2(4):1028-37. doi: 10.1021/ct600110u.

Authors

Wei Deng^{1

2}, James R Cheeseman^{1

2}, Michael J Frisch^{1

2}

Affiliations

¹ Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520.
² Gaussian Inc., 340 Quinnipiac St., Bldg 40, Wallingford, Connecticut 06492.

PMID: 26633062
DOI: 10.1021/ct600110u

Abstract

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.