Recent Changes - Search:

edit SideBar

Interface To GIMIC

GIMIC - Gauge-Including Magnetically Induced Currents

GIMIC is a program for calculating magnetically induced current densities in closed-shell molecules. It uses Gauge-Including Atomic Orbitals (GIAOs) to improve basis set convergence with respect to the magnetic gauge origin. The GIMIC code implements the theory outlined in J. Jusélius, D. Sundholm. and J. Gauss, Calculation of Current Densities using Gauge-Including Atomic Orbitals, J. Chem. Phys. 121, 3952 (2004). Some of the capabilities of the GIMIC code are:

  • Calculation of magnetically induced current densities
  • Caclulation of the current for a given magnetic field in specified cut-planes
  • Integration of the net current flow through a defined cut-plane
  • Calculation of the divergence of the current
  • Calculation of the Sambe-Epstein integral condition
  • Calculation of the electronic charge density on a grid

For information about obtaining the GIMIC code see https://github.com/qmcurrents/gimic/blob/master/README.md

Edit - History - Print - Recent Changes - Search
Page last modified on December 24, 2019, at 04:48 PM
This page has been visited 502 times since April 2020.
CFOUR is partially supported by the U.S. National Science Foundation.