chrinide / gimic

Gauge-including magnetically induced currents.

GIMIC: gauge-including magnetically induced currents

Documentation: https://gimic.readthedocs.io

About GIMIC

The GIMIC program calculates magnetically induced currents in molecules. You need to provide this program with a density matrix in atomic-orbital (AO) basis and three (effective) magnetically perturbed AO density matrices in the proper format.

Currently ACES2, Turbomole, G09, QChem, FERMION++, and LSDalton can produce these matrices.

Example

There is an annotated example input in the examples directory.

Citation

For a recommended code citation, please check the at the bottom-right of https://zenodo.org/record/8180434 (on that page, search for "Cite as"). Also the DOI badge on top of the README links to that page.

When using GIMIC please cite:

• J. Juselius, D. Sundholm, J. Gauss, Calculation of Current Densities Using Gauge- Including Atomic Orbitals. J. Chem. Phys. 2004, 121, 3952-3963

• H. Fliegl, S. Taubert, O. Lehtonen, D. Sundholm, The Gauge Including Magnetically Induced Current Method. Phys. Chem. Chem. Phys. 2011, 13, 20500-20518

Review:

• D. Sundholm, H. Fliegl, R. J. Berger, Calculations of Magnetically Induced Current Densities: Theory and Applications. WIREs Comput. Mol. Sci. 2016, 6, 639-678

Open-shell calculations:

• S. Taubert, D. Sundholm, J Juselius, Calculation of Spin-Current Densities Using Gauge-Including Atomic Orbitals. J. Chem. Phys. 2011, 134, 054123:1-12

ACID:

• H. Fliegl, J. Jusélius, D. Sundholm, Gauge-Origin Independent Calculations of the Anisotropy of the Magnetically Induced Current Densities, J. Phys. Chem. A, 120, 2016, 5658-5664

When using the G09 interface:

• M. Rauhalahti, S. Taubert, D. Sundholm, V. Liegeois, Calculations of current densities for neutral and doubly charged persubstituted benzenes using ective core potentials. Phys. Chem. Chem. Phys. 2017, 19, 7124-7131

When using the NumGrid libary:

• https://github.com/dftlibs/numgrid#citation

NMR shielding constants based on the current density:

• RK Jinger, H Fliegl, R Bast, M Dimitrova, S Lehtola, D Sundholm, Spatial contributions to nuclear magnetic shieldings, J. Phys. Chem. A, 125, 1778-1786

Magnetizability based on the current density:

• S Lehtola, M Dimitrova, H Fliegl, D Sundholm, Benchmarking magnetizabilities with recent density functionals, J. Chem. Theo. Comp., 17, 1457-1468