{"id":5621,"date":"2022-09-20T19:38:22","date_gmt":"2022-09-20T10:38:22","guid":{"rendered":"https:\/\/www.hpc.co.jp\/chem\/?page_id=5621"},"modified":"2022-11-25T14:45:19","modified_gmt":"2022-11-25T05:45:19","slug":"chapter02","status":"publish","type":"page","link":"https:\/\/www.hpc.co.jp\/chem\/learning-contents\/chapter02\/","title":{"rendered":"\u7b2c\uff12\u7ae0\u3000\u672c\u683c\u7684\u306a\u8a08\u7b97\u3092\u884c\u3046\u524d\u306b\u2026"},"content":{"rendered":"\n<div id=\"wrapper\">\n<div id=\"page_head\">\n<div class=\"inviewfadeIn animated\">\n<div class=\"top_title_en\">\n                <span>Science as a Service<\/span><br \/>\n                Learning Contents\n            <\/div>\n<h1 class=\"top_title_jp\">\n            <span>\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u5b66\u7fd2\u30b3\u30f3\u30c6\u30f3\u30c4<\/span><br \/>\n            <\/h1>\n<\/p><\/div>\n<\/p><\/div>\n<div id=\"page_container\">\n<div class=\"pnkz\"><a href=\"\/\">\u30db\u30fc\u30e0<\/a> &gt; <a href=\"\/hpc\/\">HPC\u30fbDL\u30fbAI<\/a> &gt; <a href=\"\/chem\/\">\u8a08\u7b97\u5316\u5b66<\/a> &gt; <a href=\"\/chem\/learning-contents\/\">\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u5b66\u7fd2\u30b3\u30f3\u30c6\u30f3\u30c4<\/a> &gt; \u7b2c\uff12\u7ae0\u3000\u672c\u683c\u7684\u306a\u8a08\u7b97\u3092\u884c\u3046\u524d\u306b\u2026\u30b5\u30f3\u30d7\u30eb\u30da\u30fc\u30b8<\/div>\n<div class=\"block\">\n<h2 class=\"title_full\">\u7b2c\uff12\u7ae0\u3000\u672c\u683c\u7684\u306a\u8a08\u7b97\u3092\u884c\u3046\u524d\u306b\u2026<br \/>\u30b5\u30f3\u30d7\u30eb\u30da\u30fc\u30b8<br \/>\n<\/h2>\n<div class=\"innerWrap\">\n<table class=\"tb01\">\n<tr>\n<th><img decoding=\"async\" src=\"\/chem\/wp-content\/uploads\/sites\/4\/2022\/09\/02-01.jpg\"  width=\"80%\" style=\"border: solid 1px; margin-bottom:30px;\"\/><\/th>\n<td>\n\u5316\u5b66\u3067\u826f\u304f\u7528\u3044\u3089\u308c\u308b\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30fb\u56fa\u4f53\u7269\u7406\u8a08\u7b97\u30fb\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97\u306e3\u3064\u306e\u7279\u5fb4\u306b\u3064\u3044\u3066\u3001\u3082\u3046\u5c11\u3057\u8a73\u3057\u304f\u898b\u3066\u3044\u304d\u307e\u3057\u3087\u3046\u3002<\/p>\n<p>\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3067\u306f\u3001\u5f8c\u307b\u3069\u8aac\u660e\u3059\u308b\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3092\u3001\u306a\u308b\u3079\u304f\u8fd1\u4f3c\u3092\u52a0\u3048\u305a\u306b\u7cbe\u5bc6\u306b\u89e3\u3044\u3066\u3044\u307e\u3059\u3002\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3068\u306f\u3001\u30df\u30af\u30ed\u306e\u4e16\u754c\u306e\u6cd5\u5247\u3092\u652f\u914d\u3059\u308b\u57fa\u672c\u65b9\u7a0b\u5f0f\u3067\u3042\u308a\u3001\u3053\u308c\u3092\u306a\u308b\u3079\u304f\u8fd1\u4f3c\u305b\u305a\u306b\u89e3\u304f\u3053\u3068\u3067\u3001\u5bfe\u8c61\u7cfb\u3092\u9ad8\u7cbe\u5ea6\u306b\u8a08\u7b97\u3067\u304d\u307e\u3059\u3002\u3057\u304b\u3057\u305d\u306e\u53cd\u9762\u3001\u4ed6\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u65b9\u6cd5\u306b\u6bd4\u3079\u3066\u8a08\u7b97\u6642\u9593\u304c\u304b\u304b\u308b\u3053\u3068\u304c\u6b20\u70b9\u3067\u3042\u308a\u3001\u4e00\u822c\u7684\u306a\u6027\u80fd\u306e\u30ef\u30fc\u30af\u30b9\u30c6\u30fc\u30b7\u30e7\u30f3\u3068\u547c\u3070\u308c\u308b\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u3092\u7528\u3044\u3066\u3001\u73fe\u5b9f\u7684\u306a\u6642\u9593\u3067\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u304c\u3067\u304d\u308b\u306e\u306f\u3001\u304a\u304a\u3088\u305d1000\u539f\u5b50\u7a0b\u5ea6\u307e\u3067\u3068\u306a\u308a\u307e\u3059\u3002\u3055\u3089\u306b\u8a00\u3048\u3070\u3001\u539f\u5b50\u6570\u304c\u591a\u304f\u306a\u308b\u3068\u3001\u30e6\u30fc\u30b6\u30fc\u304c\u5de5\u592b\u3092\u3057\u306a\u3044\u9650\u308a\u3001\u65b9\u7a0b\u5f0f\u306e\u89e3\u304c\u53ce\u675f\u3057\u3065\u3089\u304f\u306a\u308b\u305f\u3081\u3001\u8a08\u7b97\u521d\u5fc3\u8005\u304c\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3092\u884c\u3046\u5834\u5408\u306f\u3001200\u539f\u5b50\u7a0b\u5ea6\u307e\u3067\u3068\u601d\u3063\u3066\u304a\u3044\u305f\u65b9\u304c\u7121\u96e3\u3067\u3057\u3087\u3046\u3002<br \/>\n\u3053\u306e\u3088\u3046\u306a\u8a08\u7b97\u5bfe\u8c61\u306e\u539f\u5b50\u6570\u306e\u5236\u9650\u304c\u3042\u308b\u305f\u3081\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3067\u53d6\u308a\u6271\u3048\u308b\u306e\u306f\u3001\u4e3b\u306b1\u5206\u5b50\u306e\u6027\u8cea\u3067\u4ee3\u8868\u3067\u304d\u308b\u3088\u3046\u306a\u7269\u6027\u3084\u73fe\u8c61\u3001\u4f8b\u3048\u3070\u6709\u6a5f\u5316\u5b66\u53cd\u5fdc\u3084\u5206\u5b50\u306e\u5438\u53ce\u30fb\u767a\u5149\u73fe\u8c61\u7b49\u3068\u306a\u308a\u307e\u3059\u3002<\/p>\n<p>\u4e00\u65b9\u3001\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97\u306f\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3068\u306f\u5bfe\u7167\u7684\u306b\u3001\u304a\u304a\u3088\u305d\u6570\u5341\u4e07\u539f\u5b50\u3092\u8d85\u3048\u308b\u5927\u898f\u6a21\u306a\u7cfb\u3092\u9ad8\u901f\u306b\u8a08\u7b97\u3067\u304d\u308b\u3068\u3044\u3046\u7279\u5fb4\u3092\u6301\u3061\u307e\u3059\u3002\u3057\u305f\u304c\u3063\u3066\u3001\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97\u306f\u3001\u4f8b\u3048\u3070\u5bc6\u5ea6\u3084\u7c98\u5ea6\u7b49\u306e\u3088\u3046\u306a\u30011\u5206\u5b50\u306e\u7279\u6027\u3067\u306f\u306a\u304f\u591a\u6570\u306e\u5206\u5b50\u306e\u5b58\u5728\u306b\u3088\u308a\u7279\u5fb4\u3065\u3051\u3089\u308c\u308b\u73fe\u8c61\u3092\u8a18\u8ff0\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002<br \/>\n\u5206\u5b50\u52d5\u529b\u5b66\u3067\u306f\u3001\u5206\u5b50\u306e\u7279\u6027\u3092\u7279\u5fb4\u3065\u3051\u308b\u96fb\u5b50\u306e\u52b9\u679c\u3092\u300c\u529b\u5834\u300d\u3068\u547c\u3070\u308c\u308b\u30d1\u30e9\u30e1\u30fc\u30bf\u306b\u62bc\u3057\u8fbc\u3081\u308b\u3053\u3068\u306b\u3088\u3063\u3066\u3001\u8a08\u7b97\u306e\u7c21\u7565\u5316\u3068\u9ad8\u901f\u5316\u3092\u5b9f\u73fe\u3057\u3066\u3044\u307e\u3059\u3002\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97\u306e\u4fe1\u983c\u6027\u306f\u3053\u306e\u529b\u5834\u306e\u4fe1\u983c\u6027\u306b\u5927\u304d\u304f\u4f9d\u5b58\u3057\u3001\u6d3b\u767a\u306b\u7814\u7a76\u3055\u308c\u3066\u3044\u308b\u6c34\u5206\u5b50\u3084\u30da\u30d7\u30c1\u30c9\u30fb\u30bf\u30f3\u30d1\u30af\u8cea\u7b49\u3067\u306f\u6bd4\u8f03\u7684\u826f\u3044\u7d50\u679c\u3092\u5f97\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u304c\u3001\u3042\u307e\u308a\u7814\u7a76\u3055\u308c\u3066\u3044\u306a\u3044\u5206\u5b50\u7cfb\u3067\u306f\u7cbe\u5ea6\u306b\u96e3\u304c\u3042\u308b\u5834\u5408\u304c\u3042\u308a\u307e\u3059\u306e\u3067\u3001\u6ce8\u610f\u304c\u5fc5\u8981\u3067\u3059\u3002<\/p>\n<p>\u56fa\u4f53\u7269\u7406\u8a08\u7b97\u306f\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3068\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97\u306e\u9593\u306e\u7acb\u3061\u4f4d\u7f6e\u3067\u3059\u304c\u3001\u3069\u3061\u3089\u304b\u3068\u3044\u3046\u3068\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u306b\u8fd1\u3044\u6027\u683c\u3092\u6301\u3063\u3066\u3044\u307e\u3059\u3002\u56fa\u4f53\u7269\u7406\u8a08\u7b97\u306f\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u304b\u3089\u3055\u3089\u306b\u5c11\u3057\u8fd1\u4f3c\u3092\u52a0\u3048\u308b\u3053\u3068\u306b\u3088\u308a\u3001\u9ad8\u901f\u304b\u3064\u9ad8\u7cbe\u5ea6\u306b\u8a08\u7b97\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3068\u3044\u3046\u7279\u5fb4\u3092\u6301\u3063\u3066\u3044\u307e\u3059\u3002\u305d\u306e\u4ee3\u308f\u308a\u3001\u56fa\u4f53\u7269\u7406\u8a08\u7b97\u306e\u5bfe\u8c61\u7cfb\u306f\u3001\u5358\u4f4d\u683c\u5b50\u306e\u69cb\u9020\u304c\u7121\u9650\u306b\u7e70\u308a\u8fd4\u3057\u73fe\u308c\u308b\u5468\u671f\u7cfb\u306b\u9650\u5b9a\u3055\u308c\u3001\u5b64\u7acb\u5206\u5b50\u7cfb\u3084\u975e\u5468\u671f\u7684\u306a\u7cfb\u306f\u672c\u8cea\u7684\u306b\u306f\u8a08\u7b97\u3067\u304d\u307e\u305b\u3093\u3002<br \/>\n\u306a\u304a\u3001\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3068\u547c\u3070\u308c\u308b\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u65b9\u6cd5\u304c\u3057\u3070\u3057\u3070\u6559\u79d1\u66f8\u3084\u8ad6\u6587\u7b49\u306b\u767b\u5834\u3057\u307e\u3059\u304c\u3001\u3053\u308c\u306f\u591a\u304f\u306e\u5834\u5408\u3001\u56fa\u4f53\u7269\u7406\u8a08\u7b97\u306e\u3053\u3068\u3092\u6307\u3057\u307e\u3059\u3002\n<\/td>\n<\/tr>\n<tr>\n<th><img decoding=\"async\" src=\"\/chem\/wp-content\/uploads\/sites\/4\/2022\/09\/02-02.jpg\"  width=\"80%\" style=\"border: solid 1px; margin-bottom:30px;\"\/><\/th>\n<td>\n\u30cf\u30fc\u30c8\u30ea\u30fc-\u30d5\u30a9\u30c3\u30af\u6cd5\u307e\u305f\u306fDFT\u6cd5\u3067\u306f\u3001\u5206\u5b50\u4e2d\u306e\u96fb\u5b50\u306f\u3001\u5206\u5b50\u8ecc\u9053\u3068\u547c\u3070\u308c\u308b\u8ecc\u9053\u306b\u53ce\u5bb9\u3055\u308c\u307e\u3059\u3002\u5404\u5206\u5b50\u8ecc\u9053\u306f\u5206\u5b50\u69cb\u9020\u306b\u3088\u308a\u6c7a\u5b9a\u3055\u308c\u308b\u56fa\u6709\u306e\u5f62\u72b6\u3068\u8ecc\u9053\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u6301\u3063\u3066\u3044\u307e\u3059\u3002\u3053\u306e\u5404\u8ecc\u9053\u306e\u5f62\u72b6\u3092\u8868\u3059\u95a2\u6570\u03c6\u3068\u30a8\u30cd\u30eb\u30ae\u30fc\u03b5\u3092\u6c7a\u3081\u308b\u65b9\u7a0b\u5f0f\u304c\u3001\u524d\u30da\u30fc\u30b8\u306e\u30cf\u30fc\u30c8\u30ea\u30fc-\u30d5\u30a9\u30c3\u30af\u65b9\u7a0b\u5f0f\u307e\u305f\u306f\u30b3\u30fc\u30f3-\u30b7\u30e3\u30e0\u65b9\u7a0b\u5f0f\u306b\u306a\u308a\u307e\u3059\u3002<br \/>\n\u901a\u5e38\u3001\u5206\u5b50\u4e2d\u306e\u96fb\u5b50\u306f\u3001\u8ecc\u9053\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u4f4e\u3044\u65b9\u304b\u3089\u9806\u306b2\u500b\u305a\u3064\u96fb\u5b50\u304c\u5206\u5b50\u8ecc\u9053\u306b\u53ce\u5bb9\u3055\u308c\u3066\u3044\u304d\u307e\u3059\u3002\u4f8b\u3048\u3070\u6c34\u5206\u5b50\u306e\u5834\u5408\u3001\u96fb\u5b50\u306f\u5168\u90e8\u306710\u500b\u3042\u308a\u307e\u3059\u306e\u3067\u3001\u4e0b\u304b\u30895\u756a\u76ee\u306e\u5206\u5b50\u8ecc\u9053\u307e\u3067\u96fb\u5b50\u304c2\u500b\u305a\u3064\u53ce\u5bb9\u3055\u308c\u3001\u305d\u308c\u3088\u308a\u9ad8\u3044\u8ecc\u9053\u306b\u306f\u96fb\u5b50\u306f\u5165\u3063\u3066\u3044\u306a\u3044\u3068\u3044\u3046\u72b6\u614b\u306b\u306a\u308a\u307e\u3059\u3002<br \/>\n\u3053\u308c\u3089\u306e\u5206\u5b50\u8ecc\u9053\u306e\u3046\u3061\u3001\u6700\u3082\u91cd\u8981\u3068\u3055\u308c\u308b\u5206\u5b50\u8ecc\u9053\u304c\u3001HOMO\u30fbLUMO\u3068\u547c\u3070\u308c\u308b\u8ecc\u9053\u3067\u3059\u3002HOMO\u306f\u6700\u9ad8\u5360\u6709\u5206\u5b50\u8ecc\u9053\u3068\u8a33\u3055\u308c\u3001\u96fb\u5b50\u304c\u5165\u3063\u3066\u3044\u308b\u8ecc\u9053\u306e\u4e2d\u3067\u6700\u3082\u9ad8\u3044\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u6301\u3064\u8ecc\u9053\u306e\u3053\u3068\u3092\u6307\u3057\u307e\u3059\u3002LUMO\u306f\u6700\u4f4e\u7a7a\u5206\u5b50\u8ecc\u9053\u3068\u8a33\u3055\u308c\u3001\u96fb\u5b50\u304c\u5165\u3063\u3066\u3044\u306a\u3044\u7a7a\u306e\u8ecc\u9053\u306e\u4e2d\u3067\u6700\u3082\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u4f4e\u3044\u8ecc\u9053\u306e\u3053\u3068\u3067\u3059\u3002<br \/>\n\u3053\u306eHOMO\u3068LUMO\u306e\u5f62\u3084\u30a8\u30cd\u30eb\u30ae\u30fc\u3053\u305d\u304c\u5316\u5b66\u53cd\u5fdc\u3092\u652f\u914d\u3059\u308b\u306e\u3060\u3068\u3044\u3046\u7406\u8ad6\u3092\u3001\u30d5\u30ed\u30f3\u30c6\u30a3\u30a2\u96fb\u5b50\u7406\u8ad6\u3068\u8a00\u3044\u3001\u3053\u306e\u7406\u8ad6\u3092\u63d0\u5531\u3057\u305f\u306e\u304c\u3001\u798f\u4e95\u8b19\u4e00\u5148\u751f\u3067\u3059\u3002\u798f\u4e95\u5148\u751f\u306f\u3001\u3053\u306e\u7406\u8ad6\u306e\u529f\u7e3e\u306b\u3088\u308a\u30011981\u5e74\u3001\u65e5\u672c\u4eba\u521d\u306e\u30ce\u30fc\u30d9\u30eb\u5316\u5b66\u8cde\u3092\u53d7\u8cde\u81f4\u3057\u307e\u3057\u305f\u3002\n<\/td>\n<\/tr>\n<tr>\n<th><img decoding=\"async\" src=\"\/chem\/wp-content\/uploads\/sites\/4\/2022\/09\/02-03.jpg\"  width=\"80%\" style=\"border: solid 1px; margin-bottom:30px;\"\/><\/th>\n<td>\n\u305d\u306e\u7cfb\u3067\u306e\u03b1\u30b9\u30d4\u30f3\u96fb\u5b50\u306e\u6570\u3068\u03b2\u30b9\u30d4\u30f3\u96fb\u5b50\u306e\u6570\u304b\u3089\u3001\u30b9\u30d4\u30f3\u591a\u91cd\u5ea6\u3068\u547c\u3070\u308c\u308b\u5024\u3092\u6c42\u3081\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002\u30b9\u30d4\u30f3\u591a\u91cd\u5ea6n\u306f\u3053\u306e\u3088\u3046\u306b\u3001\u03b1\u30b9\u30d4\u30f3\u96fb\u5b50\u6570\u3068\u03b2\u30b9\u30d4\u30f3\u96fb\u5b50\u6570\u306e\u5dee\u306b1\u3092\u8db3\u3057\u3066\u6c42\u3081\u3089\u308c\u307e\u3059\u3002\u307e\u305f\u3001\u30b9\u30d4\u30f3\u591a\u91cd\u5ea6\u304cn\u3067\u3042\u308b\u72b6\u614b\u306e\u3053\u3068\u3092\u3001n\u91cd\u9805\u3068\u547c\u3073\u307e\u3059\u3002\u4f8b\u3048\u3070\u3001\u5148\u7a0b\u8aac\u660e\u3057\u305f\u9589\u6bbb\u72b6\u614b\u3067\u306f\u3001\u03b1\u30b9\u30d4\u30f3\u306e\u6570\u3068\u03b2\u30b9\u30d4\u30f3\u306e\u6570\u304c\u7b49\u3057\u3044\u305f\u3081\u3001n=1\u3001\u3059\u306a\u308f\u3061\u4e00\u91cd\u9805\u3068\u306a\u308a\u307e\u3059\u3002<br \/>\n\u9589\u6bbb\u306b\u5bfe\u3059\u308b\u7528\u8a9e\u306f\u3001\u300c\u958b\u6bbb\u300d\u3067\u3059\u3002\u958b\u6bbb\u3068\u306f\u3001\u96fb\u5b50\u304c1\u500b\u3060\u3051\u53ce\u5bb9\u3055\u308c\u305f\u8ecc\u9053\u3092\u542b\u3093\u3060\u72b6\u614b\u306e\u3053\u3068\u3092\u6307\u3057\u307e\u3059\u3002\u4f8b\u3048\u3070\u3001\u03b1\u30b9\u30d4\u30f3\u96fb\u5b50\u304c\u03b2\u30b9\u30d4\u30f3\u96fb\u5b50\u3088\u308a\uff11\u500b\u591a\u3044\u30e9\u30b8\u30ab\u30eb\u5206\u5b50\u306f\u3001\u96fb\u5b501\u500b\u306e\u8ecc\u9053\u30921\u3064\u542b\u3093\u3067\u3044\u308b\u305f\u3081\u3001\u958b\u6bbb\u7cfb\u3068\u306a\u308a\u307e\u3059\u3002\u3053\u306e\u5834\u5408\u306e\u30b9\u30d4\u30f3\u591a\u91cd\u5ea6\u306f2\u3067\u3042\u308a\u3001\u4e8c\u91cd\u9805\u3068\u547c\u3070\u308c\u307e\u3059\u3002<br \/>\n\u96fb\u5b501\u500b\u306e\u5206\u5b50\u8ecc\u9053\u304c2\u3064\u3042\u308b\u7cfb\u3067\u306f\u3001\u305d\u308c\u3089\u306e\u5b64\u7acb\u3057\u305f\u96fb\u5b50\u304c\u7570\u306a\u308b\u30b9\u30d4\u30f3\u3092\u6301\u3064\u304b\u540c\u3058\u30b9\u30d4\u30f3\u3092\u6301\u3064\u304b\u3067\u3001\u30b9\u30d4\u30f3\u591a\u91cd\u5ea6\u304c\u7570\u306a\u308a\u307e\u3059\u3002\u30b9\u30d4\u30f3\u591a\u91cd\u5ea6\u306e\u5f0f\u3092\u5b9f\u969b\u306b\u8a08\u7b97\u3057\u3066\u307f\u308b\u3068\u308f\u304b\u308a\u307e\u3059\u304c\u3001\u7570\u306a\u308b\u30b9\u30d4\u30f3\u3092\u6301\u3064\u5834\u5408\u306f\u4e00\u91cd\u9805\u3001\u540c\u3058\u30b9\u30d4\u30f3\u3092\u6301\u3064\u5834\u5408\u306f\u4e09\u91cd\u9805\u3068\u306a\u308a\u307e\u3059\u3002<br \/>\nGaussian\u3092\u306f\u3058\u3081\u3068\u3059\u308b\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3067\u306f\u3001\u3053\u306e\u30b9\u30d4\u30f3\u591a\u91cd\u5ea6\u3092\u30e6\u30fc\u30b6\u304c\u6307\u5b9a\u3057\u3066\u3084\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002\u307b\u3068\u3093\u3069\u306e\u5206\u5b50\u306f\u9589\u6bbb\u72b6\u614b\u3067\u3059\u306e\u3067\u3001\u30b9\u30d4\u30f3\u591a\u91cd\u5ea6\u306f\u901a\u5e381\u3067\u3042\u308b\u3068\u899a\u3048\u3066\u304a\u304f\u3068\u3088\u3044\u3067\u3057\u3087\u3046\u3002\n<\/td>\n<\/tr>\n<tr>\n<th><img decoding=\"async\" src=\"\/chem\/wp-content\/uploads\/sites\/4\/2022\/09\/02-04.jpg\"  width=\"80%\" style=\"border: solid 1px; margin-bottom:30px;\"\/><\/th>\n<td>\n\u305d\u308c\u3067\u306f\u307e\u305a\u8a08\u7b97\u624b\u6cd5\u306e\u7a2e\u985e\u306b\u3064\u3044\u3066\u7d39\u4ecb\u81f4\u3057\u307e\u3059\u3002<br \/>\n\u4f55\u5ea6\u3082\u7533\u3057\u4e0a\u3052\u3066\u3044\u308b\u901a\u308a\u3001\u672c\u6765\u306f\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3092\u89e3\u304d\u305f\u3044\u306e\u3067\u3059\u304c\u3001\u3053\u306e\u65b9\u7a0b\u5f0f\u3092\u89e3\u304f\u3053\u3068\u306f\u4e8b\u5b9f\u4e0a\u4e0d\u53ef\u80fd\u306a\u306e\u3067\u3001\u8fd1\u4f3c\u7684\u306b\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3092\u89e3\u304f\u3053\u3068\u304c\u884c\u308f\u308c\u307e\u3059\u3002\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u306e\u8fd1\u4f3c\u7684\u89e3\u6cd5\u3068\u3057\u3066\u6700\u3082\u57fa\u672c\u7684\u306a\u3082\u306e\u306f\u30cf\u30fc\u30c8\u30ea\u30fc-\u30d5\u30a9\u30c3\u30af\u6cd5\u3068\u547c\u3070\u308c\u308b\u3082\u306e\u3067\u3001\u307b\u3068\u3093\u3069\u306e\u7406\u8ad6\u306f\u3053\u306e\u65b9\u6cd5\u304c\u30d9\u30fc\u30b9\u3068\u306a\u3063\u3066\u3044\u307e\u3059\u3002\u307e\u305f\u5927\u898f\u6a21\u306a\u5206\u5b50\u3067\u306f\u30cf\u30fc\u30c8\u30ea\u30fc-\u30d5\u30a9\u30c3\u30af\u6cd5\u3067\u3082\u6642\u9593\u304c\u304b\u304b\u308b\u305f\u3081\u3001\u534a\u7d4c\u9a13\u7684MO\u6cd5\u3068\u547c\u3070\u308c\u308b\u3001\u4f4e\u7cbe\u5ea6\u306a\u304c\u3089\u9ad8\u901f\u306a\u8a08\u7b97\u624b\u6cd5\u304c\u3057\u3070\u3057\u3070\u7528\u3044\u3089\u308c\u307e\u3059\u3002\u4e00\u65b9\u3001\u30cf\u30fc\u30c8\u30ea\u30fc-\u30d5\u30a9\u30c3\u30af\u306e\u7cbe\u5ea6\u3092\u6539\u5584\u3057\u3001\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u306e\u7cbe\u5ea6\u306b\u8fd1\u3065\u3051\u308b\u65b9\u6cd5\u3068\u3057\u3066\u306f\u3001\u4e8c\u901a\u308a\u306e\u624b\u6bb5\u304c\u3042\u308a\u3001\u305d\u308c\u305e\u308c\u306b\u3055\u307e\u3056\u307e\u306a\u8a08\u7b97\u624b\u6cd5\u304c\u63d0\u6848\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u3089\u306e\u624b\u6cd5\u306e\u8a73\u7d30\u306f\u3053\u3053\u3067\u306f\u793a\u3057\u307e\u305b\u3093\u3002\u3072\u3068\u307e\u305a\u306f\u3001\u3053\u306e\u3088\u3046\u306b\u3055\u307e\u3056\u307e\u306a\u8a08\u7b97\u624b\u6cd5\u304c\u3042\u308b\u306e\u3060\u3068\u3044\u3046\u3053\u3068\u3060\u3051\u982d\u306b\u5165\u3063\u3066\u3044\u308c\u3070\u5341\u5206\u3067\u3059\u3002<br \/>\n\u3055\u3066\u3001\u3053\u308c\u3089\u306e\u624b\u6cd5\u306f\u3001\u8fd1\u4f3c\u7684\u306b\u3067\u3082\u6ce2\u52d5\u95a2\u6570\u3092\u6c42\u3081\u308b\u305f\u3081\u306e\u624b\u6cd5\u3067\u3042\u308a\u3001\u307e\u3068\u3081\u3066\u6ce2\u52d5\u95a2\u6570\u7406\u8ad6\u3068\u547c\u3070\u308c\u307e\u3059\u3002\u4e00\u65b9\u3001\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3068\u306f\u5225\u306e\u7406\u8ad6\u3067\u3042\u308b\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u3001\u901a\u79f0DFT\u306b\u57fa\u3065\u3044\u305f\u30b3\u30fc\u30f3-\u30b7\u30e3\u30e0\u65b9\u7a0b\u5f0f\u3068\u3044\u3046\u3082\u306e\u3082\u63d0\u6848\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u3053\u306e\u30b3\u30fc\u30f3-\u30b7\u30e3\u30e0\u65b9\u7a0b\u5f0f\u306f\u3001\u5b9f\u306f\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3068\u7b49\u4fa1\u3067\u3042\u308b\u3053\u3068\u304c\u308f\u304b\u3063\u3066\u3044\u307e\u3059\u3002\u3059\u306a\u308f\u3061\u3001\u30b3\u30fc\u30f3-\u30b7\u30e3\u30e0\u65b9\u7a0b\u5f0f\u3092\u53b3\u5bc6\u306a\u5f62\u3067\u89e3\u304f\u3053\u3068\u304c\u3067\u304d\u308c\u3070\u3001\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3092\u89e3\u3044\u305f\u306e\u3068\u540c\u3058\u7b54\u3048\u304c\u5f97\u3089\u308c\u308b\u3053\u3068\u306b\u306a\u308b\u306e\u3067\u3059\u3002\u305f\u3060\u6b8b\u5ff5\u306a\u304c\u3089\u3001\u3053\u306e\u30b3\u30fc\u30f3-\u30b7\u30e3\u30e0\u65b9\u7a0b\u5f0f\u306e\u53b3\u5bc6\u306a\u5f62\u306f\u4e0d\u660e\u3067\u3042\u308b\u305f\u3081\u3001\u524d\u7bc0\u3067\u3082\u8ff0\u3079\u305f\u901a\u308a\u3001\u73fe\u5b9f\u306e\u30b3\u30fc\u30f3-\u30b7\u30e3\u30e0\u65b9\u7a0b\u5f0f\u306f\u8fd1\u4f3c\u65b9\u7a0b\u5f0f\u3068\u306a\u308a\u307e\u3059\u3002<br \/>\nDFT\u306e\u8fd1\u4f3c\u65b9\u6cd5\u3068\u3057\u3066\u306f\u3001\u7cbe\u5ea6\u306e\u4f4e\u3044\u9806\u306b\u3001LDA\u6c4e\u95a2\u6570DFT\u30fbGGA\u6c4e\u95a2\u6570DFT\u30fb\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570DFT\u3068\u3044\u3046\u3088\u3046\u306b\u3001\u3053\u3061\u3089\u3082\u3055\u307e\u3056\u307e\u306a\u7a2e\u985e\u304c\u3042\u308a\u307e\u3059\u3002\u307e\u305f\u3001LDA-DFT\u6cd5\u3088\u308a\u3055\u3089\u306b\u9ad8\u901f\u306a\u65b9\u6cd5\u3068\u3057\u3066DFTB\u6cd5\u304c\u3042\u308a\u3001\u3053\u3061\u3089\u306f\u5927\u898f\u6a21\u306a\u5206\u5b50\u306e\u8a08\u7b97\u3067\u5229\u7528\u3055\u308c\u308b\u3053\u3068\u304c\u3042\u308a\u307e\u3059\u3002\n<\/td>\n<\/tr>\n<tr>\n<th><img decoding=\"async\" src=\"\/chem\/wp-content\/uploads\/sites\/4\/2022\/09\/02-05.jpg\"  width=\"80%\" style=\"border: solid 1px; margin-bottom:30px;\"\/><\/th>\n<td>\n\u57fa\u5e95\u95a2\u6570\u306f\u3001\u305d\u306e\u6570\u304c\u591a\u304f\u306a\u308b\u307b\u3069\u9ad8\u7cbe\u5ea6\u306e\u8a08\u7b97\u7d50\u679c\u3092\u4e0e\u3048\u307e\u3059\u3002\u6c34\u5206\u5b50\u306e\u5834\u5408\u3092\u4f8b\u306b\u3068\u308a\u307e\u3057\u3087\u3046\u3002<br 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class=\"title_gr\">\u5b66\u7fd2\u6559\u6750\u300c\u7b2c\uff11\u7ae0\u3000Gaussian\uff06GaussView\u5165\u9580\u300d\u306e\u7121\u6599\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9<\/h3>\n\n\n\n\n<div class=\"text_area_90\">\n\u203b\u30d1\u30ef\u30fc\u30dd\u30a4\u30f3\u30c8\u306e\u6559\u6750\u8cc7\u6599\u306e\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u306f\u81ea\u7531\u3067\u3059\u304c\u3001\u6559\u6750\u8cc7\u6599\u306e\u95b2\u89a7\u3068\u6559\u6750\u52d5\u753b\u306e\u8996\u8074\u306b\u306f\u30d1\u30b9\u30ef\u30fc\u30c9\u304c\u5fc5\u8981\u3067\u3059\u3002\u5c02\u7528\u30d5\u30a9\u30fc\u30e0\u304b\u3089\u304a\u7533\u3057\u8fbc\u307f\u304f\u3060\u3055\u3044\u3002\n\n\n<div class=\"btn_center\">\n\n\n<div class=\"btn_effect\">\n\n\n<div class=\"effect\"><\/div>\n\n\n<a href=\"\/images\/quantum-chemical-calcuations\/sample.pptx\">\u30d1\u30ef\u30fc\u30dd\u30a4\u30f3\u30c8\u8cc7\u6599(pptx\u30d5\u30a1\u30a4\u30eb\u30012.96 MB)<br 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href=\"\/contact\/quantum-chemical-calcuations\/form\/\">\u304a\u554f\u3044\u5408\u308f\u305b<\/a><\/p>\n<\/div>\n<\/div><\/div>\n<\/p><\/div>\n<\/section><\/div>\n<\/p><\/div>\n","protected":false},"excerpt":{"rendered":"<p>Science as a Service Learning Contents \u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u5b66\u7fd2\u30b3\u30f3\u30c6\u30f3\u30c4 \u30db\u30fc\u30e0 &gt; HPC\u30fbDL\u30fbAI &gt; \u8a08\u7b97\u5316\u5b66 &gt; \u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u5b66\u7fd2\u30b3\u30f3\u30c6\u30f3\u30c4 &gt; \u7b2c\uff12\u7ae0\u3000&#8230;<\/p>\n","protected":false},"author":18,"featured_media":0,"parent":5092,"menu_order":6,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-5621","page","type-page","status-publish","hentry"],"aioseo_notices":[],"aioseo_head":"\n\t\t<!-- All in One SEO 5.0.4 - aioseo.com -->\n\t<meta name=\"description\" content=\"Science as a Service Learning Contents 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