{"id":13833005,"url":"https://github.com/qmcurrents/gimic","last_synced_at":"2025-07-09T20:31:12.550Z","repository":{"id":45641731,"uuid":"77151757","full_name":"qmcurrents/gimic","owner":"qmcurrents","description":"Gauge-including magnetically induced currents.","archived":false,"fork":false,"pushed_at":"2023-12-07T17:14:19.000Z","size":23649,"stargazers_count":28,"open_issues_count":23,"forks_count":19,"subscribers_count":4,"default_branch":"master","last_synced_at":"2025-05-15T08:24:04.544Z","etag":null,"topics":["currents","quantum-chemistry"],"latest_commit_sha":null,"homepage":"https://gimic.readthedocs.io","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-2.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/qmcurrents.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":"CITATION.cff","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":".zenodo.json"}},"created_at":"2016-12-22T14:40:28.000Z","updated_at":"2024-07-31T18:36:45.000Z","dependencies_parsed_at":"2024-01-15T17:49:31.651Z","dependency_job_id":null,"html_url":"https://github.com/qmcurrents/gimic","commit_stats":null,"previous_names":[],"tags_count":2,"template":false,"template_full_name":null,"purl":"pkg:github/qmcurrents/gimic","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/qmcurrents%2Fgimic","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/qmcurrents%2Fgimic/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/qmcurrents%2Fgimic/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/qmcurrents%2Fgimic/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/qmcurrents","download_url":"https://codeload.github.com/qmcurrents/gimic/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/qmcurrents%2Fgimic/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":264502645,"owners_count":23618663,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["currents","quantum-chemistry"],"created_at":"2024-08-04T11:00:37.216Z","updated_at":"2025-07-09T20:31:07.538Z","avatar_url":"https://github.com/qmcurrents.png","language":"Python","funding_links":[],"categories":["programs"],"sub_categories":[],"readme":"[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.8180434.svg)](https://doi.org/10.5281/zenodo.8180434)\n[![test status](https://github.com/qmcurrents/gimic/workflows/Test/badge.svg)](https://github.com/qmcurrents/gimic/actions)\n\n\n# GIMIC: gauge-including magnetically induced currents\n\n\n## Documentation: https://gimic.readthedocs.io\n\n\n## About GIMIC\n\nThe GIMIC program calculates magnetically induced currents in molecules. You\nneed to provide this program with a density matrix in atomic-orbital (AO) basis\nand three (effective) magnetically perturbed AO density matrices in the proper\nformat.\n\nCurrently ACES2, Turbomole, G09, QChem, FERMION++, and LSDalton can produce these\nmatrices.\n\n\n## Example\n\nThere is an annotated example input in the [examples](examples) directory.\n\n\n## Citation\n\nFor a **recommended code citation**, please check the at the bottom-right of\nhttps://zenodo.org/record/8180434 (on that page, search for \"Cite as\").\nAlso the DOI badge on top of the README links to that page.\n\nWhen using GIMIC please cite: \n\n* J. Juselius, D. Sundholm, J. Gauss, Calculation of Current Densities Using Gauge- Including Atomic Orbitals. J. Chem. Phys. 2004, 121, 3952-3963 \n\n* H. Fliegl, S. Taubert, O. Lehtonen, D. Sundholm, The Gauge Including Magnetically Induced Current Method. Phys. Chem. Chem. Phys. 2011, 13, 20500-20518\n\nReview: \n\n* D. Sundholm, H. Fliegl, R. J. Berger, Calculations of Magnetically Induced Current Densities: Theory and Applications. WIREs Comput. Mol. Sci. 2016, 6, 639-678\n\nOpen-shell calculations:\n\n* S. Taubert, D. Sundholm, J Juselius,  Calculation of Spin-Current Densities Using Gauge-Including Atomic Orbitals. J. Chem. Phys. 2011, 134, 054123:1-12\n\nACID: \n\n* 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  \n\nWhen using the G09 interface:\n\n* 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\n\nWhen using the NumGrid libary:\n\n* https://github.com/dftlibs/numgrid#citation\n\nNMR shielding constants based on the current density:\n\n* 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 \n\nMagnetizability based on the current density:\n\n* S Lehtola, M Dimitrova, H Fliegl, D Sundholm, Benchmarking magnetizabilities with recent density functionals, J. Chem. Theo. Comp., 17, 1457-1468\n\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fqmcurrents%2Fgimic","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fqmcurrents%2Fgimic","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fqmcurrents%2Fgimic/lists"}