{"id":2425,"date":"2019-01-09T16:13:44","date_gmt":"2019-01-09T07:13:44","guid":{"rendered":"https:\/\/www.hpc.co.jp\/chem\/?page_id=2425"},"modified":"2022-06-07T14:09:38","modified_gmt":"2022-06-07T05:09:38","slug":"c_qc_basic","status":"publish","type":"page","link":"https:\/\/www.hpc.co.jp\/chem\/library\/c_qc_basic\/","title":{"rendered":"\u91cf\u5b50\u5316\u5b66\u306e\u57fa\u790e\u77e5\u8b58"},"content":{"rendered":"<div id=\"page_head\">\n<div class=\"inviewfadeIn animated fadeIn\">\n<div class=\"top_title_science clearfix\">\n<div class=\"left\"> <span class=\"en\">Science as a Service<br \/>\n        Software<\/span><\/p>\n<h1 class=\"jp\">\u8a08\u7b97\u5316\u5b66<\/h1>\n<\/p><\/div>\n<div class=\"right\">\u6280\u8853\u60c5\u5831<\/div>\n<\/p><\/div>\n<\/p><\/div>\n<\/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\/library\/\">\u6280\u8853\u60c5\u5831<\/a> &gt; \u91cf\u5b50\u5316\u5b66\u306e\u57fa\u790e\u77e5\u8b58<\/div>\n<section class=\"container\">\n<div class=\"block\">\n<h2 class=\"title_full\">\u91cf\u5b50\u5316\u5b66\u306e\u57fa\u790e\u77e5\u8b58<\/h2>\n<div class=\"innerWrap\">\n<h3 class=\"title_gr\">1. \u91cf\u5b50\u5316\u5b66\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30e2\u30c7\u30eb<\/h3>\n<div class=\"text_area_90\">\n<p class=\"mar10b\">\u91cf\u5b50\u5316\u5b66\u3067\u306f\u3001\uff08\u901a\u5e38\u306e\u5316\u5b66\u306e\u7bc4\u56f2\u5185\u3067\uff09\u7269\u8cea\u306e\u69cb\u6210\u6700\u5c0f\u8981\u7d20\u3067\u3042\u308b\u539f\u5b50\u6838\u3084\u96fb\u5b50\u3092\u53d6\u308a\u6271\u3046Schr\u00f6dinger\u65b9\u7a0b\u5f0f\uff08\u4e0b\u5f0f\uff09\u3092\u3001\u53ef\u80fd\u306a\u9650\u308a\u7cbe\u5bc6\u306b\u89e3\u304f\u3053\u3068\u306b\u57fa\u3065\u3044\u3066\u3044\u308b\u3002<\/p>\n<div class=\"img_border_gr mar40b\">\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/eq_schrodinger.png\" alt=\"\" width=\"193\" height=\"42\" class=\"alignnone size-full wp-image-2433\" \/><\/div>\n<p><!--img_area-->\n<\/div>\n<p><!--img_border_gr --><\/p>\n<p class=\"mar20b\">\u3053\u3053\u3067\u3001H\u306f<span class=\"font-bold\">\u30cf\u30df\u30eb\u30c8\u30cb\u30a2\u30f3<\/span>\u3001\u03a8\u306f<span class=\"font-bold\">\u6ce2\u52d5\u95a2\u6570<\/span>\u3068\u547c\u3070\u308c\u308b\u3002H\u306f\u3001\u5bfe\u8c61\u7cfb\u306e\u5206\u5b50\u69cb\u9020\u3084\u96fb\u5b50\u6570\u306a\u3069\u306e\u60c5\u5831\u3092\u542b\u3093\u3067\u304a\u308a\u3001\u3053\u306e\u65b9\u7a0b\u5f0f\u306e\u3044\u308f\u3070\u30a4\u30f3\u30d7\u30c3\u30c8\u60c5\u5831\u306b\u306a\u308b\u3002\u7b54\u3048\u3068\u306a\u308b\u30a2\u30a6\u30c8\u30d7\u30c3\u30c8\u60c5\u5831\u306f\u3001E\u3068\u03a8\u3067\u3042\u308a\u3001\u305d\u308c\u305e\u308c\u7cfb\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u96fb\u5b50\u72b6\u614b\u3092\u8868\u3057\u3066\u3044\u308b\u3002\u3057\u305f\u304c\u3063\u3066\u3001\u3053\u306e\u65b9\u7a0b\u5f0f\u3092\u7cbe\u5bc6\u306b\u89e3\u304f\u3053\u3068\u306b\u3088\u308a\uff08\u539f\u7406\u7684\u306b\u306f\uff09\u5206\u5b50\u69cb\u9020\u3068\u96fb\u5b50\u6570\u306e\u60c5\u5831\u3092\u4e0e\u3048\u308b\u3060\u3051\u3067\u3001\u5b9f\u9a13\u7d50\u679c\u306b\u8feb\u308b\u7cbe\u5ea6\u3067\u8a08\u7b97\u7d50\u679c\u304c\u5f97\u3089\u308c\u308b\u3053\u3068\u306b\u306a\u308b\u3002<\/p>\n<div class=\"img_border_gr mar40b\">\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/Schrodinger_small.jpg\" alt=\"\" width=\"353\" height=\"296\" class=\"alignnone size-full wp-image-2432\" \/><\/div>\n<\/div>\n<p><!--img_border_gr --><\/p>\n<p class=\"mar20b\">\u5206\u5b50\u304c\u6642\u9593\u7684\u306b\u69cb\u9020\u5909\u5316\u3059\u308b\u554f\u984c\u306f\uff08\u539f\u7406\u7684\u306b\u306f\u53d6\u6271\u53ef\u80fd\u3060\u304c\uff09\u5b9f\u969b\u306e\u8a08\u7b97\u304c\u56f0\u96e3\u3067\u3042\u308b\u305f\u3081\u3001\u5bfe\u8c61\u7cfb\u306f\u771f\u7a7a\u4e2d\u30fb\u7d76\u5bfe\u96f6\u5ea6\u306e\u9759\u6b62\u5206\u5b50\u306b\u9650\u5b9a\u3055\u308c\u3001\u5206\u5b50\u306e\u52d5\u304d\u3084\u6e29\u5ea6\u306e\u52b9\u679c\u306f\u53d6\u308a\u5165\u308c\u308b\u3053\u3068\u306f\u3067\u304d\u306a\u3044\u3002\u3057\u304b\u3057\u306a\u304c\u3089\u3001\u591a\u304f\u306e\u5834\u5408\u3001\u5bfe\u8c61\u3068\u306a\u308b\u6750\u6599\u3092\u69cb\u6210\u3059\u308b\u5206\u5b50\u305d\u306e\u3082\u306e\u306e\u500b\u6027\u304c\u6750\u6599\u5168\u4f53\u306e\u4e3b\u305f\u308b\u6027\u8cea\u3092\u7279\u5fb4\u3065\u3051\u3066\u304a\u308a\u3001\u6750\u6599\u8a2d\u8a08\u306e\u65b9\u5411\u6027\u3084\u554f\u984c\u306e\u7279\u5b9a\u306a\u3069\u3078\u5927\u3044\u306b\u5f79\u7acb\u3066\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002\u305f\u3060\u3057\u3001\u6e29\u5ea6\u3084\u6eb6\u5a92\u306a\u3069\u306e\u74b0\u5883\u306e\u52b9\u679c\u304c\u7121\u8996\u3067\u304d\u306a\u3044\u5834\u5408\u306f\u3001\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97\u3068\u7d44\u307f\u5408\u308f\u305b\u308b\u306a\u3069\u3001\u4f55\u3089\u304b\u306e\u5de5\u592b\u304c\u5fc5\u8981\u306b\u306a\u3063\u3066\u304f\u308b\u3002<\/p>\n<\/div>\n<p><!--text_area_90 --><\/p>\n<h3 class=\"title_gr\">2. \u8a08\u7b97\u624b\u6cd5\u3068\u57fa\u5e95\u95a2\u6570<\/h3>\n<div class=\"text_area_90\">\n<div class=\"col2_area\">\n<div class=\"left\">\n<p class=\"mar0b\">\u6b8b\u5ff5\u306a\u304c\u3089\u3001\u4e00\u822c\u306e\u5206\u5b50\u306eSchr\u00f6dinger\u65b9\u7a0b\u5f0f\u3092\u53b3\u5bc6\u306b\u89e3\u304f\u3053\u3068\u306f\u975e\u5e38\u306b\u56f0\u96e3\u3067\u3042\u308a\u3001\u91cf\u5b50\u5316\u5b66\u3067\u306f\u3044\u304f\u3064\u304b\u306e\u8fd1\u4f3c\u304c\u5c0e\u5165\u3055\u308c\u308b\u3002\u8ad6\u6587\u306a\u3069\u3067\u306f\u3001\u91cf\u5b50\u5316\u5b66\u306e\u8a08\u7b97\u6761\u4ef6\u3092\u300cB3LYP\/6-31+G(d,p)\u300d\u306e\u3088\u3046\u306a\u5f62\u5f0f\u3067\u8a18\u8ff0\u3059\u308b\u304c\u3001\u3053\u3053\u3067B3LYP\u3068\u306f<span class=\"font-bold\">\u8a08\u7b97\u624b\u6cd5<\/span>\u306e\u7a2e\u985e\u3092\u610f\u5473\u3057\u3066\u304a\u308a\u3001Schr\u00f6dinger\u65b9\u7a0b\u5f0f\u306e\u8fd1\u4f3c\u65b9\u6cd5\u306e\u7a2e\u985e\u3092\u8868\u3057\u3066\u3044\u308b\u3002\u3057\u304b\u3057\u305d\u306e\u8fd1\u4f3c\u3060\u3051\u3067\u306fSchr\u00f6dinger\u65b9\u7a0b\u5f0f\u3092\u89e3\u304f\u3053\u3068\u306f\u96e3\u3057\u3044\u306e\u3067\u3001\u6ce2\u52d5\u95a2\u6570\u3092\u65e2\u77e5\u306e\u95a2\u6570\u306e\u7dda\u5f62\u7d50\u5408\u3067\u8868\u3059\u3068\u3044\u3046\u8fd1\u4f3c\u304c\u3055\u3089\u306b\u5c0e\u5165\u3055\u308c\u308b\u30026-31+G(d,p)\u3068\u306f\u305d\u306e\u95a2\u6570\u306e\u7a2e\u985e\u3092\u8868\u3057\u3066\u304a\u308a\u3001<span class=\"font-bold\">\u57fa\u5e95\u95a2\u6570<\/span>\u3068\u547c\u3070\u308c\u308b\u3002\u5b9f\u969b\u306e\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3067\u306f\u3001\u3053\u306e\u8a08\u7b97\u624b\u6cd5\u3068\u57fa\u5e95\u95a2\u6570\u306b\u4f55\u3092\u63a1\u7528\u3059\u308b\u304b\u306b\u3088\u3063\u3066\u8a08\u7b97\u7cbe\u5ea6\u3084\u8a08\u7b97\u6642\u9593\u304c\u6c7a\u5b9a\u3065\u3051\u3089\u308c\u308b\u3002<\/p>\n<\/div>\n<div class=\"right\">\n<div class=\"img_border_gr\">\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/methodbasis.jpg\" alt=\"\" width=\"379\" height=\"277\" class=\"alignnone size-full wp-image-2431\" \/><\/div>\n<\/div>\n<p><!--img_border_gr -->\n<\/div>\n<\/div>\n<p class=\"mar20b\">\u6ce8\u610f\u3059\u3079\u304d\u3053\u3068\u306f\u3001\u8a08\u7b97\u624b\u6cd5\u3068\u57fa\u5e95\u95a2\u6570\u306f\u307e\u3063\u305f\u304f\u72ec\u7acb\u306e\u6982\u5ff5\u3067\u3042\u308a\u3001\u6df7\u540c\u3057\u3066\u306f\u306a\u3089\u306a\u3044\u3068\u3044\u3046\u3053\u3068\u3067\u3042\u308b\u3002\u7279\u306b\u3001DFT\u306b\u95a2\u9023\u3059\u308b\u8a08\u7b97\u624b\u6cd5\u306e\u7a2e\u985e\u306f\u300c\u6c4e\u95a2\u6570\u300d\u3068\u547c\u3070\u308c\u308b\u3053\u3068\u3082\u3042\u308b\u305f\u3081\u3001\u57fa\u5e95\u95a2\u6570\u3068\u6df7\u540c\u3057\u3084\u3059\u304f\u3001\u6ce8\u610f\u304c\u5fc5\u8981\u3067\u3042\u308b\u3002<\/p>\n<\/div>\n<p><!--text_area_90 --><\/p>\n<h3 class=\"title_gr\">3. \u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3067\u308f\u304b\u308b\u3053\u3068<\/h3>\n<div class=\"text_area_90\">\n<p class=\"mar20b\">\u3072\u3068\u305f\u3073\u6ce2\u52d5\u95a2\u6570\u304c\u308f\u304b\u308c\u3070\u3001\u5206\u5b50\u306b\u95a2\u3059\u308b\u3055\u307e\u3056\u307e\u306a\u60c5\u5831\u304c\u5f97\u3089\u308c\u308b\u3002<\/p>\n<div class=\"img_border_gr\">\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/psi_observe_small.png\" alt=\"\" width=\"400\" height=\"159\" class=\"alignnone size-full wp-image-2430\" \/><\/div>\n<\/div>\n<p><!--img_border_gr --><\/p>\n<p class=\"mar20b\">\u4f8b\u3048\u3070\u3001HOMO\/LUMO\u306a\u3069\u306e<span class=\"font-bold\">\u5206\u5b50\u8ecc\u9053(MO)<\/span>\u306f\u5206\u5b50\u306e\u5b89\u5b9a\u6027\u3084\u53cd\u5fdc\u6027\u306b\u3064\u3044\u3066\u8b70\u8ad6\u3059\u308b\u305f\u3081\u306b\u5229\u7528\u3055\u308c\u308b\u3002\u7279\u306b\u3001\u9178\u5316\u9084\u5143\u96fb\u4f4d\u3068HOMO\/LUMO\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u5bc6\u63a5\u306a\u95a2\u4fc2\u306b\u3042\u308b\u3053\u3068\u304c\u591a\u304f\u3001\u57fa\u672c\u7684\u306bHOMO\u304c\u9ad8\u3044\u307b\u3069\u9178\u5316\u3057\u3084\u3059\u304f\u3001LUMO\u304c\u4f4e\u3044\u307b\u3069\u9084\u5143\u3055\u308c\u3084\u3059\u3044\u3002<\/p>\n<p class=\"mar20b\">\u307e\u305f\u3001\u5206\u5b50\u69cb\u9020\u3084\u7f6e\u63db\u57fa\u306e\u60c5\u5831\u3092\u4e0e\u3048\u308b<span class=\"font-bold\">\u8d64\u5916\u30fb\u30e9\u30de\u30f3\u30b9\u30da\u30af\u30c8\u30eb<\/span>\u3084<span class=\"font-bold\">NMR\u30b9\u30da\u30af\u30c8\u30eb<\/span>\u3001\u5149\u306b\u3088\u308b\u96fb\u5b50\u52b1\u8d77\u306b\u95a2\u9023\u3057\u305f<span class=\"font-bold\">UV-Vis\u30b9\u30da\u30af\u30c8\u30eb<\/span>\u3084<span class=\"font-bold\">CD\u30b9\u30da\u30af\u30c8\u30eb<\/span>\u306e\u8a08\u7b97\u7d50\u679c\u306f\u3001\u3055\u307e\u3056\u307e\u306a\u5206\u5149\u6e2c\u5b9a\u306e\u7d50\u679c\u3068\u76f4\u63a5\u6bd4\u8f03\u304c\u53ef\u80fd\u3067\u3042\u308a\u3001\u30d4\u30fc\u30af\u306e\u5e30\u5c5e\u3084\u89e3\u6790\u306b\u5229\u7528\u3055\u308c\u308b\u3002\u305d\u306e\u307b\u304b\u3001\u5206\u5b50\u306e<span class=\"font-bold\">\u6700\u9069\u5316\u69cb\u9020<\/span>\u3084<span class=\"font-bold\">\u539f\u5b50\u96fb\u8377(atomic charge)<\/span>\u3001<span class=\"font-bold\">\u53cc\u6975\u5b50\u30fb\u591a\u6975\u5b50\u30e2\u30fc\u30e1\u30f3\u30c8<\/span>\u306a\u3069\u3082\u8a08\u7b97\u306b\u3088\u308a\u5f97\u3089\u308c\u308b\u3002<\/p>\n<\/div>\n<p><!--text_area_90 --><\/p>\n<h3 class=\"title_gr\">4. \u57fa\u5e95\u72b6\u614b\u8a08\u7b97\u624b\u6cd5\u306e\u7a2e\u985e<\/h3>\n<div class=\"text_area_90\">\n<p class=\"mar20b\">\u8a08\u7b97\u624b\u6cd5\u306e\u7cbe\u5ea6\uff08\u4fe1\u983c\u6027\uff09\u306f\u30b3\u30b9\u30c8\uff08\u8a08\u7b97\u6642\u9593\uff09\u3068\u30c8\u30ec\u30fc\u30c9\u30aa\u30d5\u306e\u95a2\u4fc2\u306b\u3042\u308a\u3001\u6b32\u3057\u3044\u7cbe\u5ea6\u3068\u8a31\u5bb9\u3067\u304d\u308b\u8a08\u7b97\u6642\u9593\u3068\u306e\u517c\u306d\u5408\u3044\u304b\u3089\u5b9f\u969b\u306e\u8a08\u7b97\u6761\u4ef6\u304c\u6c7a\u5b9a\u3055\u308c\u308b\u3002\n<\/p>\n<div class=\"img_border_gr\">\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/gr_method.jpg\" alt=\"\" width=\"469\" height=\"315\" class=\"alignnone size-full wp-image-2429\" \/><\/div>\n<\/div>\n<p><!--img_border_gr --><\/p>\n<p class=\"mar20b\">\u901a\u5e38\u306e\u5206\u5b50\u306e\u8a08\u7b97\u3067\u306f<span class=\"font-bold\">\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5(DFT)<\/span>\u304c\u3088\u304f\u5229\u7528\u3055\u308c\u3066\u3044\u308b\u3002\u3053\u306e\u65b9\u6cd5\u306f\u3001Schr\u00f6dinger\u65b9\u7a0b\u5f0f\u306e\u4ee3\u308f\u308a\u306b\u3001\u305d\u308c\u3068\u7b49\u4fa1\u306aKohn-Sham\u65b9\u7a0b\u5f0f\u306b\u57fa\u3065\u3044\u3066\u3044\u308b\u3002Schr\u00f6dinger\u65b9\u7a0b\u5f0f\u3067\u306f<i>N<\/i>\u500b\u306e\u96fb\u5b50\u306e\u5ea7\u6a19\u3092\u307e\u3068\u3082\u306b\u53d6\u308a\u6271\u3046\u306e\u306b\u5bfe\u3057\u3001Kohn-Sham\u65b9\u7a0b\u5f0f\u3067\u306f\u305f\u3063\u305f1\u500b\u306e\u96fb\u5b50\u306e\u5ea7\u6a19\u3092\u53d6\u308a\u6271\u3046\u5f62\u3068\u306a\u3063\u3066\u3044\u308b\u3002\u305d\u306e\u305f\u3081\u3001DFT\u6cd5\u306f\u5727\u5012\u7684\u306b\u8a08\u7b97\u304c\u9ad8\u901f\u3067\u3042\u308b\u3002\u305f\u3060\u3057\u3001DFT\u3067\u306f\u5916\u90e8\u30d1\u30e9\u30e1\u30fc\u30bf\u3068\u3057\u3066<span class=\"font-bold\">\u4ea4\u63db\u76f8\u95a2\u6c4e\u95a2\u6570<\/span>\uff08\u307e\u305f\u306f\u5358\u306b\u300c\u6c4e\u95a2\u6570\u300d\uff09\u304c\u5fc5\u8981\u3067\u3042\u308a\u3001\u6c4e\u95a2\u6570\u306e\u8cea\u304cDFT\u8a08\u7b97\u7d50\u679c\u306b\u5927\u304d\u306a\u5f71\u97ff\u3092\u4e0e\u3048\u308b\u3002\u73fe\u5728\u6700\u3082\u3088\u304f\u7528\u3044\u3089\u308c\u3066\u3044\u308b\u6c4e\u95a2\u6570\u306f<span class=\"font-bold\">B3LYP<\/span>\u3067\u3042\u308a\u3001\u6b20\u70b9\u3082\u3042\u308b\u3082\u306e\u306e\u3001\u8a08\u7b97\u6642\u9593\u306e\u5272\u306b\u305d\u3053\u305d\u3053\u826f\u3044\u7d50\u679c\u3092\u4e0e\u3048\u308b\u3053\u3068\u304c\u591a\u3044\u3002<\/p>\n<p class=\"mar20b\">DFT\u3067\u6e80\u8db3\u3044\u304f\u7d50\u679c\u304c\u5f97\u3089\u308c\u306a\u3044\u5834\u5408\u306f\u3001\u8a08\u7b97\u6642\u9593\u3068\u5f15\u304d\u63db\u3048\u306b\u3001\u3055\u3089\u306b\u9ad8\u7cbe\u5ea6\u306e\u8a08\u7b97\u624b\u6cd5\u304c\u5fc5\u8981\u3068\u306a\u308b\u3002\u305d\u306e\u5834\u5408\u306b\u3088\u304f\u7528\u3044\u3089\u308c\u308b\u624b\u6cd5\u306f\u3001\u4e8c\u6b21\u306eM\u00f8ller-Plesset\u6442\u52d5\u6cd5(<span class=\"font-bold\">MP2<\/span>)\u3067\u3042\u308a\u3001\u305d\u308c\u3067\u3082\u6e80\u8db3\u3067\u304d\u306a\u3044\u5834\u5408\u306b\u306f\u56db\u6b21\u306e\u6442\u52d5\u6cd5(MP4)\u3084\u4e00\u96fb\u5b50\u304a\u3088\u3073\u4e8c\u96fb\u5b50\u30af\u30e9\u30b9\u30bf\u30fc\u5c55\u958b\u6cd5(CCSD)\u306a\u3069\u304c\u5229\u7528\u3055\u308c\u308b\u3002<\/p>\n<\/div>\n<p><!--text_area_90 --><\/p>\n<h3 class=\"title_gr\">5. \u52b1\u8d77\u72b6\u614b\u8a08\u7b97\u624b\u6cd5\u306e\u7a2e\u985e<\/h3>\n<div class=\"text_area_90\">\n<p class=\"mar20b\">\u52b1\u8d77\u72b6\u614b\u306e\u5834\u5408\u3082\u3001\u57fa\u5e95\u72b6\u614b\u3068\u540c\u69d8\u3001\u8a08\u7b97\u624b\u6cd5\u306e\u7cbe\u5ea6\u3068\u30b3\u30b9\u30c8\u306f\u30c8\u30ec\u30fc\u30c9\u30aa\u30d5\u306e\u95a2\u4fc2\u306b\u3042\u308b\u3002<\/p>\n<div class=\"img_border_gr\">\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/ex_method.jpg\" alt=\"\" width=\"469\" height=\"308\" class=\"alignnone size-full wp-image-2428\" \/><\/div>\n<\/div>\n<p><!--img_border_gr --><\/p>\n<p class=\"mar20b\">\u52b1\u8d77\u72b6\u614b\u306e\u8a08\u7b97\u3067\u306f<span class=\"font-bold\">\u6642\u9593\u4f9d\u5b58\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5(TD-DFT)<\/span>\u304c\u6700\u3082\u3088\u304f\u7528\u3044\u3089\u308c\u3066\u3044\u308b\u3002TD-DFT\u306fDFT\u540c\u69d8\u3001\u30b3\u30b9\u30c8\u30d1\u30d5\u30a9\u30fc\u30de\u30f3\u30b9\u304c\u9ad8\u304f\u3001\u7279\u306b\u4fa1\u96fb\u5b50\u52b1\u8d77\u306f\u77ed\u6642\u9593\u3067\u6bd4\u8f03\u7684\u826f\u304f\u5b9f\u9a13\u50be\u5411\u3092\u518d\u73fe\u3059\u308b\u3002\u4e00\u65b9\u3001\u9577\u8ddd\u96e2\u306e\u96fb\u5b50\u79fb\u52d5(CT)\u3092\u4f34\u3046\u3088\u3046\u306a\u52b1\u8d77\u306b\u3064\u3044\u3066\u306f\u6b63\u3057\u3044\u7d50\u679c\u3092\u4e0e\u3048\u306a\u3044\u3053\u3068\u304c\u591a\u3044\u3002\u3053\u306e\u3088\u3046\u306a\u554f\u984c\u306b\u5bfe\u3057\u3066\u306f\u9577\u8ddd\u96e2\u76f8\u4e92\u4f5c\u7528\u3092\u8003\u616e\u3057\u305f\u6c4e\u95a2\u6570\uff08\u4f8b\u3048\u3070\u3001\u03c9B97XD\u3084CAM-B3LYP\u306a\u3069\uff09\u3092\u7528\u3044\u308b\u3053\u3068\u3067\u5bfe\u5fdc\u53ef\u80fd\u3067\u3042\u308b\u3002<\/p>\n<p class=\"mar20b\">\u9577\u8ddd\u96e2\u88dc\u6b63\u6c4e\u95a2\u6570\u3067\u3082\u5bfe\u5fdc\u3067\u304d\u306a\u3044\u3088\u3046\u306a\u554f\u984c\u306b\u5bfe\u3057\u3066\u306f\u3001\u3088\u308a\u7cbe\u5ea6\u306e\u4fdd\u8a3c\u3055\u308c\u305f<span class=\"font-bold\">SAC-CI\u6cd5<\/span>\u306a\u3069\u304c\u5229\u7528\u3055\u308c\u308b\u3002<\/p>\n<\/div>\n<p><!--text_area_90 -->\n     <\/div>\n<\/p><\/div>\n<\/section>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>Science as a Service Software \u8a08\u7b97\u5316\u5b66 \u6280\u8853\u60c5\u5831 \u30db\u30fc\u30e0 &gt; HPC\u30fbDL\u30fbAI &gt; \u8a08\u7b97\u5316\u5b66 &gt; \u6280\u8853\u60c5\u5831 &gt; \u91cf\u5b50\u5316\u5b66\u306e\u57fa\u790e\u77e5\u8b58 \u91cf\u5b50\u5316\u5b66\u306e\u57fa\u790e\u77e5\u8b58 1. 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