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

Abstract

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, 1324-1334]. First the completely uncontracted correlation consistent aug-cc-pVTZ basis sets were extended with four tight s and three tight d functions.Secondly 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 BH − 4 , BF, AlH, AlF, SiH 4 , SiF 4 , PH 3 , PF 3 , H 2 S, SF 6 , HCl and ClF at the level of density functional theory using the Becke three parameter Lee-Yang-Parr (B3LYP), and the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes -SOPPA(CCSD).

Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds

“…43,44 For I and Br, we used the dyall.cv3z 45 basis set. We have tested the convergence of the values of M N by increasing the size of the basis set with tight and diffuse functions added with an even tempered criterion, and we did not find significant differences with results of the basis sets described above.…”

“…We have tested the convergence of the values of M N by increasing the size of the basis set with tight and diffuse functions added with an even tempered criterion, and we did not find significant differences with results of the basis sets described above. For LRESC calculations, the basis set aug-ccpVTZ-Jun3 44,46 was used for H, F, and Cl atoms. Experimental geometrical parameters 47 of HX (X=H,F,Cl,Br,I) compounds were used.…”

The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N‐methylacetamide, and its application for the multipole spin–spin coupling constant polarizability/reaction field approach to solvation

“…Especially the inclusion of tight sfunctions is important in order to describe the Fermi contact (FC) contribution correctly. [33,[50][51][52][53][54][55][56][57] To illustrate this for the coupling constant and to investigate whether this also holds for the coupling constant polarizabilities, we employed in our basis set study in addition to the pcJ-n and aug-pcJ-n basis sets of Jensen, which are optimized for DFT calculations of coupling constants, also the 3170 http://wileyonlinelibrary.com/jcc…”

Basis set error estimation for DFT calculations of electronic g‐tensors for transition metal complexes

“…For each functional, we have considered eight different basis set schemes, see Table . Schemes 1–3 utilizes the aug‐cc‐pVQZ basis set, the aug‐cc‐pVTZ basis set, and the aug‐cc‐pVTZ‐J basis set for all atoms, respectively. Schemes 4–7 uses the aug‐cc‐pVTZ basis set for the metal center and the aug‐cc‐pVDZ basis set, the 6‐311G** basis set, the 6‐31+G** basis set, or the 6‐31G** basis set for the remaining atoms, respectively, while Scheme 8 uses the aug‐cc‐pVDZ basis set for the metal center and the 6‐31G** basis set for the ligand atoms.…”