{"id":2353,"date":"2018-12-28T16:22:34","date_gmt":"2018-12-28T07:22:34","guid":{"rendered":"https:\/\/www.hpc.co.jp\/chem\/?page_id=2353"},"modified":"2019-01-30T12:31:18","modified_gmt":"2019-01-30T03:31:18","slug":"c_select_hardware","status":"publish","type":"page","link":"https:\/\/www.hpc.co.jp\/chem\/library\/c_select_hardware\/","title":{"rendered":"\u8a08\u7b97\u6a5f\u306e\u9078\u3073\u65b9"},"content":{"rendered":"
\n
\n
\n
Science as a Service
\n Software<\/span><\/p>\n

\u8a08\u7b97\u5316\u5b66<\/h1>\n<\/p><\/div>\n
\u6280\u8853\u60c5\u5831<\/div>\n<\/p><\/div>\n<\/p><\/div>\n<\/div>\n
\n
\u30db\u30fc\u30e0<\/a> > HPC\u30fbDL\u30fbAI<\/a> > \u8a08\u7b97\u5316\u5b66<\/a> > \u6280\u8853\u60c5\u5831<\/a> > \u8a08\u7b97\u6a5f\u306e\u9078\u3073\u65b9<\/div>\n
\n
\n

\u8a08\u7b97\u6a5f\u306e\u9078\u3073\u65b9<\/h2>\n
\n
\n
\n
\n

\u6271\u3046\u5206\u5b50\u306e\u7a2e\u985e\u3084\u5927\u304d\u3055\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u6280\u6cd5\u306e\u7a2e\u985e\u306a\u3069\u306b\u3088\u308a\u3001\u8a08\u7b97\u4e2d\u306b\u5229\u7528\u3059\u308b\u4e3b\u306a\u30ea\u30bd\u30fc\u30b9\uff08CPU\u3084\u30e1\u30e2\u30ea\u3001HDD\u3001\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306a\u3069\uff09\u306f\u5927\u304d\u304f\u7570\u306a\u308a\u307e\u3059\u3002\u57fa\u672c\u7684\u306b\u5927\u306f\u5c0f\u3092\u517c\u306d\u307e\u3059\u304c\u3001\u4e88\u7b97\u306b\u5fdc\u3058\u3066\u6700\u5927\u306e\u30d1\u30d5\u30a9\u30fc\u30de\u30f3\u30b9\u304c\u767a\u63ee\u3055\u308c\u308b\u3088\u3046\u8a08\u7b97\u6a5f\u69cb\u6210\u3092\u9078\u5b9a\u3059\u308b\u306e\u304c\u8ce2\u3044\u65b9\u6cd5\u3067\u3059\u3002\u3053\u3053\u3067\u306f\u57fa\u672c\u7684\u306a\u9078\u5b9a\u65b9\u6cd5\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002<\/p>\n

(\u5f0a\u793e\u3067\u306f\u304a\u5ba2\u69d8\u306e\u8981\u671b\u306b\u5408\u308f\u305b\u3066\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u30c6\u30b9\u30c8\u3092\u5b9f\u65bd\u3059\u308b\u306a\u3069\u3001\u3088\u308a\u7cbe\u67fb\u3057\u3066\u69cb\u6210\u5185\u5bb9\u3092\u541f\u5473\u3001\u9078\u5b9a\u3059\u308b\u30b5\u30fc\u30d3\u30b9\u3082\u884c\u3063\u3066\u304a\u308a\u307e\u3059\u3002\u3054\u6240\u671b\u306e\u969b\u306f\u304a\u554f\u3044\u5408\u308f\u305b\u304f\u3060\u3055\u3044\u3002)<\/p>\n<\/div>\n

<\/p>\n

\n
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\n\"\"\n<\/div>\n<\/div>\n<\/div>\n

\n<\/div>\n<\/div>\n

\u91cf\u5b50\u5316\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3<\/h3>\n
\n

\u91cf\u5b50\u5316\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u8a08\u7b97\u6761\u4ef6\u306f\u8ad6\u6587\u7b49\u3067\u300cB3LYP\/6-311+G(d,p)<\/b>\u300d\u306e\u3088\u3046\u306b\u8a18\u8ff0\u3055\u308c\u3001B3LYP\u306e\u90e8\u5206\u304c\u8a08\u7b97\u624b\u6cd5<\/b>(Schr\u00f6dinger\u65b9\u7a0b\u5f0f\u306e\u8fd1\u4f3c\u6cd5)\u30016-311+G(d,p)\u306e\u90e8\u5206\u304c\u57fa\u5e95\u95a2\u6570<\/b>(\u6ce2\u52d5\u95a2\u6570\u306e\u5c55\u958b\u65b9\u6cd5)\u3092\u610f\u5473\u3057\u307e\u3059\u3002\u8a08\u7b97\u6a5f\u69cb\u6210\u306e\u9078\u629e\u3068\u3044\u3046\u89b3\u70b9\u304b\u3089\u306f\u3001\u57fa\u5e95\u95a2\u6570\u306e\u7a2e\u985e\u306f\u5927\u62b5\u3055\u307b\u3069\u91cd\u8981\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u3002\u3057\u305f\u304c\u3063\u3066\u6700\u9069\u306a\u8a08\u7b97\u6a5f\u69cb\u6210\u306f\u3001\u60f3\u5b9a\u3059\u308b\u8a08\u7b97\u624b\u6cd5<\/b>\u306b\u5408\u308f\u305b\u3066\u9078\u629e\u3059\u308b\u3068\u3088\u3044\u3067\u3057\u3087\u3046\u3002\u4ee5\u4e0b\u3001Gaussian\u306e\u5834\u5408\u3092\u4f8b\u306b\u8aac\u660e\u3044\u305f\u3057\u307e\u3059\u3002<\/p>\n

\u307b\u3068\u3093\u3069\u306e\u8a08\u7b97<\/h4>\n

\u5206\u5b50\u306e\u6700\u9069\u5316\u69cb\u9020\u3001HOMO\/LUMO\u306a\u3069\u306e\u96fb\u5b50\u72b6\u614b\u3001IR\u30b9\u30da\u30af\u30c8\u30eb\u3084Raman\u30b9\u30da\u30af\u30c8\u30eb\u306a\u3069\u3001\u5206\u5b50\u306e\u57fa\u5e95\u72b6\u614b<\/b>\u306b\u95a2\u3059\u308b\u30d7\u30ed\u30d1\u30c6\u30a3\u8a08\u7b97\u306b\u306f\u591a\u304f\u306e\u5834\u5408\u3001B3LYP\u306a\u3069\u306e\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5(DFT)\u304c\u5229\u7528\u3055\u308c\u307e\u3059\u3002DFT\u306e\u8a08\u7b97\u30b3\u30b9\u30c8\u306f\u57fa\u5e95\u95a2\u6570\u306e\u6570\u3092 N<\/i> \u3068\u3057\u305f\u3068\u304d\u3001 N<\/i>3<\/sup> \u306e\u30aa\u30fc\u30c0\u30fc\u3068\u8a00\u308f\u308c\u3066\u304a\u308a\u3001\u6570\u3042\u308b\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u624b\u6cd5\u306e\u4e2d\u3067\u3082\u8a08\u7b97\u30b3\u30b9\u30c8\u30d1\u30d5\u30a9\u30fc\u30de\u30f3\u30b9\u306e\u9ad8\u3044\u65b9\u6cd5\u3067\u3059\u3002\u4e26\u5217\u8a08\u7b97\u52b9\u7387\u3082\u6bd4\u8f03\u7684\u9ad8\u3044\u305f\u3081\u3001CPU\u6027\u80fd\u3092\u91cd\u8996<\/b>\u3057\u305f\u8a08\u7b97\u6a5f\u69cb\u6210\u304c\u3088\u3044\u3067\u3057\u3087\u3046\u3002<\/p>\n

\u3088\u308a\u7cbe\u5ea6\u306e\u9ad8\u3044\u8a08\u7b97<\/h4>\n

DFT\u306f\u4e07\u80fd\u3067\u306f\u306a\u304f\u3001\u5834\u5408\u306b\u3088\u3063\u3066\u306f\u3088\u308a\u9ad8\u7cbe\u5ea6\u306a\u8a08\u7b97\u624b\u6cd5\u304c\u6c42\u3081\u3089\u308c\u308b\u3053\u3068\u304c\u3042\u308a\u307e\u3059\u3002\u4f8b\u3048\u3070\u30012\u6b21\u306eM\u00f8ller-Plesset\u6442\u52d5(MP2)\u6cd5\u30011\u96fb\u5b50\u304a\u3088\u30732\u96fb\u5b50\u52b1\u8d77\u30af\u30e9\u30b9\u30bf\u30fc\u5c55\u958b(CCSD)\u6cd5\u306a\u3069\u306fDFT\u3092\u8d85\u3048\u308b\u7cbe\u5ea6\u306e\u8a08\u7b97\u624b\u6cd5\u3068\u3057\u3066\u3088\u304f\u7528\u3044\u3089\u308c\u307e\u3059\u3002\u3057\u304b\u3057\u3053\u308c\u3089\u306e\u65b9\u6cd5\u306f\u8a08\u7b97\u30b3\u30b9\u30c8\u304c\u5927\u304d\u304f\uff08MP2\u6cd5\u306f N<\/i>5<\/sup>\u7a0b\u5ea6\u3001CCSD\u6cd5\u306f N<\/i>6<\/sup> \u7a0b\u5ea6\uff09\u3001\u8a08\u7b97\u30c7\u30fc\u30bf\u3082\u81a8\u5927\u3068\u306a\u308a\u3084\u3059\u3044\u3053\u3068\u306b\u6ce8\u610f\u3057\u3066\u4e0b\u3055\u3044\u3002\u3053\u308c\u3089\u306e\u624b\u6cd5\u306e\u5834\u5408\u3001\u30e1\u30e2\u30ea\u3068HDD\u3092\u91cd\u8996<\/b>\u3057\u305f\u8a08\u7b97\u69cb\u6210\u304c\u3088\u3044\u3067\u3057\u3087\u3046\u3002<\/p>\n

\u52b1\u8d77\u72b6\u614b\u8a08\u7b97<\/h4>\n

\u5438\u5149\u3084\u767a\u5149\u306a\u3069\u5149\u306b\u95a2\u4e0e\u3057\u305f\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306b\u306f\u52b1\u8d77\u72b6\u614b\u8a08\u7b97\u304c\u5fc5\u8981\u3068\u306a\u308a\u307e\u3059\u3002\u52b1\u8d77\u72b6\u614b\u8a08\u7b97\u306e\u7406\u8ad6\u306f\u57fa\u5e95\u72b6\u614b\u8a08\u7b97\u306e\u7406\u8ad6\u3092\u5143\u306b\u8a2d\u8a08\u3055\u308c\u3066\u3044\u308b\u305f\u3081\u3001\u57fa\u5e95\u72b6\u614b\u8a08\u7b97\u306e\u5834\u5408\u3068\u540c\u69d8\u306e\u8a08\u7b97\u6a5f\u69cb\u6210\u3092\u8003\u3048\u308c\u3070\u3088\u3044\u3067\u3057\u3087\u3046\u3002<\/p>\n

\u4f8b\u3048\u3070TD-DFT\u3067\u306fDFT\u3068\u540c\u3058\u304fCPU\u6027\u80fd\u3092\u91cd\u8996<\/b>\u3001SAC-CI\u3067\u306fCCSD\u6cd5\u3068\u540c\u3058\u304f\u30e1\u30e2\u30ea\u3068HDD\u3092\u91cd\u8996<\/b>\u3057\u305f\u8a08\u7b97\u69cb\u6210\u304c\u9069\u5207\u306a\u69cb\u6210\u3068\u306a\u308a\u307e\u3059\u3002<\/p>\n

\n\n\n\n\t\n\n\t\n\t\n\t\n\t
<\/td>CPU<\/th>\u30e1\u30e2\u30ea<\/th>HDD<\/th>\u30cd\u30c3\u30c8\u30ef\u30fc\u30af<\/th>\n<\/tr>\n<\/thead>\n
HF\u3084DFT<\/td>\u25cb<\/td>\u25b3<\/td>-<\/td>-<\/td>\n<\/tr>\n
MP2\u3084MP4<\/td>\u25b3<\/td>\u25cb<\/td>\u25ce<\/td>-<\/td>\n<\/tr>\n
TD-DFT<\/td>\u25cb<\/td>\u25b3<\/td>-<\/td>-<\/td>\n<\/tr>\n
SAC-CI<\/td>-<\/td>\u25ce<\/td>\u25ce<\/td>-<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<\/p>\n

\u25ce \u5f37\u5316\u5fc5\u9808\u3000\u25cb \u5f37\u5316\u63a8\u5968\u3000\u25b3 \u3067\u304d\u308c\u3070\u5f37\u5316\u3000- \u6a19\u6e96\u69cb\u6210\u3067\u5341\u5206<\/p>\n<\/div><\/div>\n

\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3<\/h3>\n
\n

\u5206\u5b50\u52d5\u529b\u5b66<\/h4>\n

\u53e4\u5178\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u306f\u3001\u8a08\u7b97\u30b3\u30b9\u30c8\u306f\u539f\u5b50\u6570\u306e\u6570 N<\/i> \u306b\u4f9d\u5b58\u3057\u307e\u3059\u3002\u76f8\u4e92\u4f5c\u7528\u8a08\u7b97\u3067\u5229\u7528\u3055\u308c\u308bParticle Mesh Ewald(PME)\u6cd5\u304c N<\/i> log N<\/i> \u306e\u30aa\u30fc\u30c0\u30fc\u3001\u4e00\u90e8\u306e\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3067\u63a1\u7528\u3055\u308c\u3066\u3044\u308b\u9ad8\u901f\u591a\u91cd\u6975\u5c55\u958b\u6cd5(FMM)\u3067 N<\/i> \u306e\u30aa\u30fc\u30c0\u30fc\u306e\u8a08\u7b97\u30b3\u30b9\u30c8\u306b\u306a\u308b\u3068\u8a00\u308f\u308c\u3066\u3044\u307e\u3059\u3002\u5206\u5b50\u52d5\u529b\u5b66\u3067\u306f\u305d\u308c\u307b\u3069\u591a\u304f\u306e\u30e1\u30e2\u30ea\u3092\u4f7f\u7528\u3057\u306a\u3044\u305f\u3081\u3001CPU\u3092\u91cd\u8996<\/b>\u3057\u305f\u8a08\u7b97\u6a5f\u69cb\u6210\u304c\u304a\u3059\u3059\u3081\u3067\u3059\u3002\u307e\u305f\u5927\u304d\u306a\u30c8\u30e9\u30b8\u30a7\u30af\u30c8\u30ea\u30c7\u30fc\u30bf\u304c\u51fa\u529b\u3055\u308c\u308b\u305f\u3081\u3001\u5927\u5bb9\u91cfHDD<\/b>\u304c\u5fc5\u8981\u3067\u3059\u3002<\/p>\n

\u8fd1\u5e74\u3067\u306fGPU\u306b\u5bfe\u5fdc\u3057\u305f\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3082\u767b\u5834\u3057\u3066\u3044\u307e\u3059\u3002\u8a08\u7b97\u5185\u5bb9\u304cCPU\u3068GPU\u305d\u308c\u305e\u308c\u306e\u5f97\u610f\u306a\u51e6\u7406\u306b\u5408\u308f\u305b\u3066\u30c1\u30e5\u30fc\u30cb\u30f3\u30b0\u3055\u308c\u3066\u304a\u308a\u3001GPU\u306b\u3064\u3044\u3066\u306fCPU\u3068\u30d0\u30e9\u30f3\u30b9\u306e\u53d6\u308c\u305f\u9078\u629e\u3092\u3059\u308b\u306e\u304c\u304a\u3059\u3059\u3081\u3067\u3059\u3002<\/p>\n

QM\/MM\u6cd5\u3084Car-Parrinello\u6cd5\u306a\u3069\u306e\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3092\u53d6\u308a\u5165\u308c\u305f\u5206\u5b50\u52d5\u529b\u5b66<\/h4>\n

\u96fb\u5b50\u72b6\u614b\u3092\u6271\u3046\u91cf\u5b50\u5316\u5b66\u306e\u8a08\u7b97\u51e6\u7406\u306f\u3001\u539f\u5b50\u3092\u52d5\u304b\u3059\u5206\u5b50\u52d5\u529b\u5b66\u306e\u305d\u308c\u3068\u6bd4\u8f03\u3057\u3066\u5727\u5012\u7684\u306b\u8a08\u7b97\u30b3\u30b9\u30c8\u304c\u9ad8\u3044\u305f\u3081\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u306b\u4f7f\u3046\u8a08\u7b97\u624b\u6cd5\u306b\u5408\u308f\u305b\u3066<\/b>\u8a08\u7b97\u6a5f\u69cb\u6210\u3092\u9078\u629e\u3057\u307e\u3059\u3002\u307e\u305f\u30c8\u30e9\u30b8\u30a7\u30af\u30c8\u30ea\u30c7\u30fc\u30bf\u3084\u5404\u30b9\u30ca\u30c3\u30d7\u30b7\u30e7\u30c3\u30c8\u306b\u5bfe\u3059\u308b\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u306e\u30a2\u30a6\u30c8\u30d7\u30c3\u30c8\u3092\u4fdd\u5b58\u3059\u308b\u305f\u3081\u306b\u3001\u5927\u5bb9\u91cfHDD<\/b>\u304c\u5fc5\u8981\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n

\n\n\n\n\t\n\n\t\n\t
<\/td>CPU<\/th>\u30e1\u30e2\u30ea<\/th>HDD<\/th>\u30cd\u30c3\u30c8\u30ef\u30fc\u30af<\/th>\n<\/tr>\n<\/thead>\n
\u53e4\u5178
\n\u5206\u5b50\u52d5\u529b\u5b66<\/td>		\u25ce<\/td>-<\/td>\u25ce<\/td>\u25b3<\/td>\n<\/tr>\n
\u91cf\u5b50
\n\u5206\u5b50\u52d5\u529b\u5b66<\/td>		\uff08\u91cf\u5b50\u5316\u5b66\u306e\u69cb\u6210\u3068\u540c\u69d8\uff09<\/td>\u25ce<\/td>-<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n<\/div>\n<\/div><\/div>\n<\/p><\/div>\n<\/section>\n<\/div>\n","protected":false},"excerpt":{"rendered":"

Science as a Service Software \u8a08\u7b97\u5316\u5b66 \u6280\u8853\u60c5\u5831 \u30db\u30fc\u30e0 > HPC\u30fbDL\u30fbAI > \u8a08\u7b97\u5316\u5b66 > \u6280\u8853\u60c5\u5831 > \u8a08\u7b97\u6a5f\u306e\u9078\u3073\u65b9 \u8a08\u7b97\u6a5f\u306e\u9078\u3073\u65b9 \u6271\u3046\u5206\u5b50\u306e\u7a2e\u985e\u3084\u5927\u304d…<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":62,"menu_order":40,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2353","page","type-page","status-publish","hentry"],"aioseo_notices":[],"aioseo_head":"\n\t\t\n\t\n\t\n\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t