title: Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence.
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.
authors.affiliation: Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520.|Gaussian Inc., 340 Quinnipiac St., Bldg 40, Wallingford, Connecticut 06492.
authors.forename: Wei
authors.initials: W
authors.lastname: Deng
authors.affiliation: Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520.|Gaussian Inc., 340 Quinnipiac St., Bldg 40, Wallingford, Connecticut 06492.
authors.forename: James R
authors.initials: JR
authors.lastname: Cheeseman
authors.affiliation: Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520.|Gaussian Inc., 340 Quinnipiac St., Bldg 40, Wallingford, Connecticut 06492.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Frisch