Program Package for the Calculation of Origin-Independent Electron Current Density and Derived Magnetic Properties in Molecular Systems.

Abstract

We present SYSMOIC, a program package for the calculation of the origin-independent current density induced at first order by an external magnetic field in planar and nonplanar molecular systems. Origin independence is obtained adopting the continuous transformation of the origin of the current density method, implemented at both density functional theory (DFT) and Hartree-Fock (HF) levels. Expansion coefficients for perturbed and unperturbed molecular orbitals, over basis sets containing up to m-type Gaussian functions, can be calculated by the package itself or obtained from a Gaussian calculation. A number of different functionalities presented so far in the literature that are connected to the induced current, such as current density maps for any orientation of the inducing magnetic field, net bond current strengths, stagnation graphs, magnetic shielding densities, vorticities, and anisotropies, are now made available all together in a single multiplatform package installation.