New STO(II)-3Gmag family basis sets for the calculations of the molecules magnetic properties

Abstract

An efficient approach for construction of physically justified STO(II)-3Gmag family basis sets for calculation of molecules magnetic properties has been proposed. The procedure of construction based upon the taken into account the second order of perturbation theory in the magnetic field case. Analytical form of correction functions has been obtained using the closed representation of the Green functions by the solution of nonhomogeneous Schrödinger equation for the model problem of "one-electron atom in the external uniform magnetic field". Their performance has been evaluated for the DFT level calculations carried out with a number of functionals. The test calculations of magnetic susceptibility and 1H nuclear magnetic shielding tensors demonstrated a good agreement of the calculated values with the experimental data.

Keywords

• basis set
• atomic orbitals
• nuclear magnetic shielding tensors
• magnetic susceptibility
• DFT