{"id":25578715,"url":"https://github.com/ohno/gaussianworkshop2025","last_synced_at":"2026-02-05T21:02:42.139Z","repository":{"id":278455061,"uuid":"935396905","full_name":"ohno/GaussianWorkshop2025","owner":"ohno","description":null,"archived":false,"fork":false,"pushed_at":"2025-02-20T06:21:42.000Z","size":24588,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2026-01-13T07:46:37.728Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":null,"has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"cc-by-4.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/ohno.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":"2025-02-19T11:30:40.000Z","updated_at":"2025-02-20T06:21:46.000Z","dependencies_parsed_at":"2025-05-25T15:47:07.525Z","dependency_job_id":null,"html_url":"https://github.com/ohno/GaussianWorkshop2025","commit_stats":null,"previous_names":["ohno/gaussianworkshop2025"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/ohno/GaussianWorkshop2025","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ohno%2FGaussianWorkshop2025","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ohno%2FGaussianWorkshop2025/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ohno%2FGaussianWorkshop2025/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ohno%2FGaussianWorkshop2025/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/ohno","download_url":"https://codeload.github.com/ohno/GaussianWorkshop2025/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ohno%2FGaussianWorkshop2025/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":29134233,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-02-05T20:50:26.975Z","status":"ssl_error","status_checked_at":"2026-02-05T20:49:26.082Z","response_time":65,"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":"2025-02-21T03:16:59.591Z","updated_at":"2026-02-05T21:02:40.953Z","avatar_url":"https://github.com/ohno.png","language":null,"funding_links":[],"categories":[],"sub_categories":[],"readme":"# Gaussian講習会 2025\n\n- 日時　2025年2月20日(木) 10:00～18:00 (休憩含む)\n- 会場　横浜市立大学 金沢八景キャンパス 情報実習室A\n- 主催　量子物理化学研究室\n- 監修　立川 仁典 (教授)\n- 講師　大野 周平 (D2), 高桑 美央 (D1), 藤原 昂 (M2), 他\n- 補佐　中薗 拓斗 (B4), 高嶋 賢志 (B4), 木内 悠翔 (B4), 馬塲 悠翔 (B4)\n- 資料　https://github.com/ohno/GaussianWorkshop2025/ （[Code \u003e Download ZIP](https://codeload.github.com/ohno/GaussianWorkshop2025/zip/refs/heads/main)からダウンロードできます）\n- 内容\n\n| 時間        | 担当 | 内容 |\n| :---------- | :------- | :--- |\n| 10:00-12:00 | 大野 | はじめに, 基本操作, 基底関数, 計算手法 |\n|             | 　　 | 昼休み |\n| 13:00-14:30 | 〃　 | 構造最適化, 振動解析, 化学反応, 電子励起 |\n| 14:30-16:00 | 高桑 | 密度汎関数法 |\n| 16:00-17:00 | 藤原 | 遷移状態 |\n| 17:00-18:00 | 　　 | 各自演習 |\n\n\nこの講習会では [Gaussian 16](https://gaussian.com/gaussian16/) および [GaussView 6](https://gaussian.com/gaussview6/) を用いた具体的な計算を通して, [A. Szabo, N. S. Ostlund 著 『新しい量子化学電子構造の理論入門 上』(東京大学出版会, 1987)](https://www.utp.or.jp/book/b302128.html) で学んだ内容の理解を深めつつ, より発展的な計算手法の使い方を学ぶことを目的としています. したがって, まずは Gaussian 16 および GaussView 6 の基本操作を習得します.\n\nこの講習会で新たに学ぶ計算手法は, プログラムの観点からも, 電子相関の観点からも, Hartree-Fock法（以下, HF法）を改良したものに位置づけられます. したがって, 計算手法の中では最初にHF法を学ぶべきでしょう. HF法の重要性はSzaboの上巻が全てHF法の習得に費やされていることからも裏付けられます. 多電子系ではHF法でいくらリッチな基底関数を用いても厳密解には収束しないことから, 電子相関を考慮する必要性があることに気付きます. 配置間相互作用法（CI法）をはじめとする相関法を導入します.\n\nこれらの電子状態計算では, 入力として原子核の座標を与えることで, 出力として電子状態のエネルギーが得られます. 実験によって観測される物理量は, 全エネルギーが最も低くなるような原子核の座標（平衡構造）で計算しなければ意味がありません. したがって, ポテンシャルエネルギー曲線（曲面）の概念を最初に説明し, 構造最適化計算がその極小点を与えることを確かめます. 最適化の後に振動解析を行い, IR分光やエンタルピーの概念に接続します.\n\n最もよく使われる計算手法である密度汎関数法の理論を解説し, 分散力補正を含めた計算を演習します. また, 紫外・可視分光法の需要から, TDDFT法などを用いた電子励起状態の計算方法について解説します. 化学反応経路の自動探索を見据え, 遷移状態の概念やIRC計算について解説します.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fohno%2Fgaussianworkshop2025","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fohno%2Fgaussianworkshop2025","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fohno%2Fgaussianworkshop2025/lists"}