Documentation: https://gimic.readthedocs.io
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.
There is an annotated example input in the examples directory.
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:
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J. Juselius, D. Sundholm, J. Gauss, Calculation of Current Densities Using Gauge- Including Atomic Orbitals. J. Chem. Phys. 2004, 121, 3952-3963
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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:
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
