{"id":40129514,"url":"https://github.com/berquist/mcscf_canonical_examples","last_synced_at":"2026-01-19T13:31:44.748Z","repository":{"id":150935136,"uuid":"96118015","full_name":"berquist/mcscf_canonical_examples","owner":"berquist","description":null,"archived":false,"fork":false,"pushed_at":"2017-07-05T03:23:09.000Z","size":48,"stargazers_count":3,"open_issues_count":0,"forks_count":1,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-10-27T19:41:03.142Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/berquist.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2017-07-03T14:12:37.000Z","updated_at":"2018-03-25T05:33:58.000Z","dependencies_parsed_at":"2023-06-03T17:15:48.847Z","dependency_job_id":null,"html_url":"https://github.com/berquist/mcscf_canonical_examples","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/berquist/mcscf_canonical_examples","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/berquist%2Fmcscf_canonical_examples","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/berquist%2Fmcscf_canonical_examples/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/berquist%2Fmcscf_canonical_examples/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/berquist%2Fmcscf_canonical_examples/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/berquist","download_url":"https://codeload.github.com/berquist/mcscf_canonical_examples/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/berquist%2Fmcscf_canonical_examples/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28569195,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-19T12:50:50.164Z","status":"ssl_error","status_checked_at":"2026-01-19T12:50:42.704Z","response_time":67,"last_error":"SSL_connect returned=1 errno=0 peeraddr=140.82.121.5:443 state=error: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"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":[],"created_at":"2026-01-19T13:31:44.681Z","updated_at":"2026-01-19T13:31:44.734Z","avatar_url":"https://github.com/berquist.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Canonical examples of MCSCF-based calculations\n\nEvery time I need an example of an input for a multiconfigurational or multireference calculation, or want to look up something for Chemistry Stack Exchange, I wish I had a set of good, worked examples.\n\nIf you'd like to contribute, feel free to submit a pull request. Please, no Gaussian inputs or outputs. Any other package is fine.\n\n## Folder structure\n\nThis is subject to change if a better solution presents itself.\n\n`molecule w/ charge -\u003e active space / multiplicity / state-specific or state-averaged -\u003e [programs]`\n\nExamples:\n\n```\nbenzene/\n    ...\nwater/\n    README.md\n    casscf_4_4_singlet_ss_0/\n        dalton.dal\n        gamess.inp\n        molcas.in\n        molpro.in\n        orca.in\n        psi4.in\n    water.xyz\nwater_cation/\n    casscf_3_4_doublet_sa_0_1_2/\n        ...\n```\n\n## Examples\n\n- Benzene  (D_{6h} -\u003e D_{2h})\n- Beryllium atom (K_{h} -\u003e D_{2h})\n- Nitrogen dimer (D_{\\infty h} -\u003e D_{2h})\n- Water (C_{2v})\n- Water cation (C_{2v})\n\n## Program notes\n\n- When freezing orbitals in DALTON using `*CONFIGURATION INPUT/.INACTIVE`, the number specified for each irrep is the _doubly occupied orbitals_, not the electrons. This is similarly true for Psi4 `*_docc` and `active`.\n- For Psi4, you might think you want `frozen_docc`, but you actually want `restricted_docc`, otherwise the internal orbitals will never have their MO coefficients updated.\n\n## Useful resources\n\n- [D2h Character table](http://www.webqc.org/symmetrypointgroup-d2h.html)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fberquist%2Fmcscf_canonical_examples","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fberquist%2Fmcscf_canonical_examples","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fberquist%2Fmcscf_canonical_examples/lists"}