Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl

P. F. PROVASI; S. P. A. SAUER

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: Chicago; Año: 2010 vol. 133 p. 1 - 10

0021-9606

The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to the scheme previously described by Provasi et al. J. Chem. Phys. 115, 1324 2001 . First, the completely uncontracted correlation consistent aug-cc-pVTZ basis sets were extended with four tight s and three tight d functions. Second, the s and p basis functions were contracted with the molecular orbital coefficients of self-consistent-field calculations performed with the uncontracted basis sets on the simplest hydrides of each atom. As a first illustration, we have calculated the one-bond indirect spin-spin coupling constants in BH4-, BF, AlH, AlF, SiH4, SiF4, PH3, PF3, H2S, SF6, HCl,and ClF at the level of density functional theory using the Becke three parameter Lee­ Yang­ Parr and the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes.