TY - JOUR

T1 - Basis set dependence of NMR spin-spin couplings in density functional theory calculations

T2 - First row and hydrogen atoms

AU - Peralta, Juan E.

AU - Scuseria, Gustavo E.

AU - Cheeseman, James R.

AU - Frisch, Michael J.

N1 - Funding Information:
This work was supported by the National Science Foundation (Grant No. CHE-9982156) and the Welch Foundation. J.E.P. wants to thank I. Alkorta for fruitful comments on this Letter, and P.F. Provasi for providing the Sad-J basis set for fluorine prior publication.

PY - 2003/7/10

Y1 - 2003/7/10

N2 - We analyze the basis set dependence of NMR spin-spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis functions plays a key role. For the set of molecules under consideration, we have analyzed the basis set limit and studied basis set of triple-ζ quality, which may be useful for practical applications.

AB - We analyze the basis set dependence of NMR spin-spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis functions plays a key role. For the set of molecules under consideration, we have analyzed the basis set limit and studied basis set of triple-ζ quality, which may be useful for practical applications.

UR - http://www.scopus.com/inward/record.url?scp=0942287219&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(03)00886-8

DO - 10.1016/S0009-2614(03)00886-8

M3 - Article

AN - SCOPUS:0942287219

VL - 375

SP - 452

EP - 458

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5-6

ER -