Related Experiment Video
Updated: Nov 24, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Program Package for the Calculation of Origin-Independent Electron Current Density and Derived Magnetic Properties in
Guglielmo Monaco1, Francesco F Summa1, Riccardo Zanasi1
1Dipartimento di Chimica e Biologia "A. Zambelli", Università degli Studi di Salerno, via Giovanni Paolo II 132, Fisciano 84084 SA, Italy.
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.
More Related Videos
Related Concept Videos
Calculation of Electric Flux
Magnetic Moment of an Electron
Calculations of Electric Potential II
Consider a...
Calculations of Electric Potential I
The ring is divided into infinitesimal small arcs such that point M is equidistant from all the arcs. Here, the cylindrical coordinate system is used to calculate the electric potential at point M. A general element of the arc between angles θ and θ + dθ is of the length Rdθ and has a charge of...
Electronic Structure of Atoms
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
Calculating Standard Free Energy Changes

