{"id":22418902,"url":"https://github.com/radi0sus/orca_st","last_synced_at":"2026-05-18T02:32:31.464Z","repository":{"id":131186682,"uuid":"403404944","full_name":"radi0sus/orca_st","owner":"radi0sus","description":"Easily transfer selected states from ORCA output files into tables","archived":false,"fork":false,"pushed_at":"2024-11-01T10:59:48.000Z","size":16876,"stargazers_count":3,"open_issues_count":0,"forks_count":0,"subscribers_count":2,"default_branch":"main","last_synced_at":"2025-08-18T15:39:45.690Z","etag":null,"topics":["computational-chemistry","dft","docx","markdown","orca","orca-quantum-chemistry","pandoc","python","python3","quantum-chemistry","spectra","spectrum","tables","td-dft","uv-vis","uvvis"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"bsd-3-clause","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/radi0sus.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null}},"created_at":"2021-09-05T20:18:54.000Z","updated_at":"2024-11-01T10:59:52.000Z","dependencies_parsed_at":"2025-08-18T15:38:12.688Z","dependency_job_id":null,"html_url":"https://github.com/radi0sus/orca_st","commit_stats":{"total_commits":32,"total_committers":1,"mean_commits":32.0,"dds":0.0,"last_synced_commit":"efc05348d81f0d8efa033b7eda273fc40dc070d4"},"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/radi0sus/orca_st","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_st","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_st/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_st/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_st/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/radi0sus","download_url":"https://codeload.github.com/radi0sus/orca_st/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_st/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":33162613,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-05-17T22:39:12.733Z","status":"online","status_checked_at":"2026-05-18T02:00:06.436Z","response_time":71,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"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":["computational-chemistry","dft","docx","markdown","orca","orca-quantum-chemistry","pandoc","python","python3","quantum-chemistry","spectra","spectrum","tables","td-dft","uv-vis","uvvis"],"created_at":"2024-12-05T16:13:17.528Z","updated_at":"2026-05-18T02:32:31.449Z","avatar_url":"https://github.com/radi0sus.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# orca_st\nA Python 3 script for (hassle-free) extraction of state informations from [ORCA](https://orcaforum.kofo.mpg.de) \noutput files. Selection of states and threshold based printing is possible.\n\nAnnoyed with Python? Try the [Go Edition](https://github.com/radi0sus/orca_st-go)!\n\n## External modules\n `re` \n \n## Quick start\n Start the script with:\n```console\npython3 orca-st.py filename\n```\nit will show the table in the console. The table will probably exceed the size of\nyour console window and the table might therefore look unfamiliar.\n\nStart the script with:\n```console\npython3 orca-st.py filename \u003e filename.md\n```\nit will save the table in markdown format.\n\nConvert markdown to docx (install [PANDOC](https://pandoc.org) first):\n```console\npandoc filename.md -o filename.docx\n```\nThis will convert the markdown file to a docx file. Open it with your favorite\nword processor. Convert the file to even more formats such as HTML, PDF or TeX with PANDOC.\n\n## Command-line options\n- `filename` , required: filename\n- `-s` `S1, S2, ... Sx` , optional: process all or selected states (default is `S = all`)\n- `-t` `N`, optional: set a threshold in %. Transitions below the threshold value will not be printed (default is `N = 0`)\n- `-nto`, optional: process all or selected states for natural transition orbitals (NTO)\n- `-tr`, optional: show 'Transition' in case of ORCA 6 output files\n\n## Code options\nYou can change the table header in the script (take care of the row size if necessary). \n\n## Remarks\n- The data are taken from the section \"ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS\".\n- Only tested with \"normal\" outputs (including NTO) from TD-DFT calculations.\n- Selected transitions that are below the threshold will not be printed in the table. This may result in empty cells.\n- If NTO transitions are present int the output file and NTO transitions should be printed, use the `-nto` keyword. \nOtherwise, do not use the `-nto` keyword.\n- The script used two unicode characters, namely \"⁻¹\". Please have a look at the script if you experience any issues. The easiest\nsolution is to replace \"⁻¹\" with the ascii characters \"-1\".\n\n## Examples\n![show](/examples/show-use2.gif)\n\n| State | Energy (cm⁻¹) | Wavelength (nm) | fosc         | Selected transitions                  |\n|-------|---------------|-----------------|--------------|---------------------------------------|\n|     1 |       23979.9 |           417.0 |  0.010256887 | 54a -\u003e 55a (92.2%)                    |\n|     2 |       31770.2 |           314.8 |  0.074054821 | 53a -\u003e 55a (94.9%)                    |\n|     3 |       34195.7 |           292.4 |  0.009570330 | 52a -\u003e 55a (92.5%)                    |\n|     4 |       34682.0 |           288.3 |  0.004586429 | 51a -\u003e 55a (91.9%)                    |\n|     5 |       36920.0 |           270.9 |  0.015882129 | 50a -\u003e 55a (89.0%)                    |\n|    12 |       46564.6 |           214.8 |  0.022945033 | 52a -\u003e 56a (43.6%), 53a -\u003e 58a (17.8%)|\n|    20 |       50438.7 |           198.3 |  0.011430245 | 50a -\u003e 58a (45.2%), 52a -\u003e 59a (24.0%)|\n|    25 |       53856.3 |           185.7 |  0.048902902 | 46a -\u003e 55a (20.3%), 47a -\u003e 55a (64.4%)|\n\n\n| State | Energy (cm⁻¹) | Wavelength (nm) | fosc         | Selected transitions (NTO)                                |\n|-------|---------------|-----------------|--------------|-----------------------------------------------------------|\n|    20 |       50693.7 |           197.3 |  0.349127321 | 54a -\u003e 55a (38.6%), 53a -\u003e 56a (31.2%), 52a -\u003e 57a (27.7%)|\n|    25 |       53666.2 |           186.3 |  0.001229720 | 54a -\u003e 55a (62.0%), 53a -\u003e 56a (29.7%)                    |\n|    30 |       55961.6 |           178.7 |  0.000789896 | 54a -\u003e 55a (93.9%)                                        |\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fradi0sus%2Forca_st","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fradi0sus%2Forca_st","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fradi0sus%2Forca_st/lists"}