Magnetically induced current density: A semiempirical approach

Abstract

This study examines the calculation of magnetically induced current densities within the CTOCD-DZ (Continuous Transformation of Origin of Current Density-Dimagnetic Zero) framework using various semiempirical methods based on the Neglect of Diatomic Differential Overlap (NDDO) approximation. The performance of these methods was assessed for a series of benzenoid hydrocarbons, by comparing their results with the B3LYP/def2-SVP reference. Additionally, it was proposed how the original NDDO-based semiempirical methods for calculating magnetically induced current densities can be modified to further reduce computational costs. The modified NDDO-based approach was shown to significantly decrease computational time while maintaining accuracy.