{"id":49,"date":"2012-05-30T11:25:25","date_gmt":"2012-05-30T17:25:25","guid":{"rendered":""},"modified":"2013-11-07T14:35:10","modified_gmt":"2013-11-07T05:35:10","slug":"%e3%83%95%e3%83%a9%e3%82%b0%e3%83%a1%e3%83%b3%e3%83%88%e5%88%86%e5%ad%90%e8%bb%8c%e9%81%93%e6%b3%95%ef%bc%88fmo%e6%b3%95%ef%bc%89%e8%a8%88%e7%ae%97%e3%83%97%e3%83%ad%e3%82%b0%e3%83%a9%e3%83%a0abinit-m","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=49","title":{"rendered":"\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5\uff08FMO\u6cd5\uff09\u8a08\u7b97\u30d7\u30ed\u30b0\u30e9\u30e0ABINIT-MP"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p><a href=\"http:\/\/moldb.nihs.go.jp\/abinitmp\/\">\u975e\u7d4c\u9a13\u7684\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5(FMO\u6cd5)<\/a>\u306b\u3088\u308b\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30d7\u30ed\u30b0\u30e9\u30e0ABINIT-MP.<\/p>\n<p>\u3010\u6297\u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6\u85ac\u306e\u958b\u767a\u3011\u306a\u3069<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i49_1.png\" style=\"width: 166px; height: 169px\" \/><img alt=\"\" src=\"\/kdb\/out\/i49_2.png\" style=\"width: 172px; height: 169px\" \/><\/p>\n<h3>\u7279\u5fb4\u7b49<\/h3>\n<p>ABINIT-MP\u306f\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053(FMO)\u6cd5\u3092\u5b9f\u88c5\u3057\u305f\u30d7\u30ed\u30b0\u30e9 \u30e0\u3067\u3042\u308b\u3002\u30bf\u30f3\u30d1\u30af\u8cea\u3001DNA\u3001\u4f4e\u5206\u5b50\u5316\u5408\u7269\u305d\u308c\u3089\u306e\u8907\u5408\u4f53\u3092\u5bfe\u8c61\u3068\u3057\u3066\u3001\u5206\u5b50\u9593\u76f8\u4e92\u4f5c\u7528\u3092\u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u306b\u57fa\u3065\u3044\u3066\u89e3\u6790\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002\u30bf\u30f3\u30d1\u30af\u8cea\u3084 DNA\u7b49\u306e\u5927\u304d\u306a\u5206\u5b50\u3092\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u3068\u547c\u3070\u308c\u308b\u539f\u5b50\u56e3\uff08\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3001\u6838\u9178\u5869\u57fa\u3001\u30ea\u30ac\u30f3\u30c9\u5206\u5b50\u306a\u3069\uff09\u306b\u5206\u5272\u3057\u3001\u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u3092\u4e26\u5217\u306b\u51e6\u7406\u3059\u308b\u3053\u3068\u3067\u9ad8\u7cbe\u5ea6 \u8a08\u7b97\u3092\u9ad8\u901f\u306b\u51e6\u7406\u3057\u3066\u3044\u308b\u3002FMO\u6cd5\u306e\u5927\u304d\u306a\u7279\u5fb4\u306f\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u8a08\u7b97\u3067\u304d\u308b\u3053\u3068\u3067\u3042\u308a\u3001\u5275\u85ac\u306a\u3069\u306e\u5206\u5b50\u8a2d\u8a08\u306e\u5206\u91ce\u306b\u6709\u7528\u306a\u60c5\u5831\u304c\u5f97\u3089\u308c \u308b\u3002<\/p>\n<p>FMO-HF\u6cd5\u306fHatree-Fock\u6cd5\u3092\u57fa\u790e\u3068\u3059\u308bFMO\u6cd5\u3067\u3042\u308a\u3001\u96fb \u5b50\u76f8\u95a2\u3092\u8003\u616e\u3057\u305fFMO-MP2\u6cd5\u3082\u5229\u7528\u3067\u304d\u308b\u3002\u30bf\u30f3\u30d1\u30af\u8cea\u3084DNA\u306e\u3088\u3046\u306avan der Walls\u76f8\u4e92\u4f5c\u7528\u3084\u6c34\u7d20\u7d50\u5408\u304c\u91cd\u8981\u306a\u7cfb\u3067\u306f\uff0cFMO-MP2\u6cd5\u304c\u5fc5\u8981\u3067\u3042\u308b\u3002FMO-HF\u6cd5\u306b\u5bfe\u3057\u3066\u6570\u500d\u7a0b\u5ea6\u306e\u8a08\u7b97\u6642\u9593\u3067FMO-MP2\u8a08\u7b97\u3092\u884c\u3046\u3053\u3068 \u304c\u53ef\u80fd\u3067\u3042\u308a\u3001\u5206\u6563\u529b\u3092\u8003\u616e\u3057\u305f\u5206\u5b50\u9593\u76f8\u4e92\u4f5c\u7528\u89e3\u6790\u3092\u5b9f\u7528\u7684\u306b\u884c\u3046\u3053\u3068\u304c\u3067\u304d\u308b\u3002<\/p>\n<p>\u66f4\u306b\u3001\u65b0\u305f\u306b\u958b\u767a\u3055\u308c\u305f\u591a\u5c64\u5316(Multi Layer: ML) FMO-MP2\u6cd5\u306b\u3088\u308a\u3001\u8a08\u7b97\u8cc7\u6e90\u3092\u8a08\u7b97\u5206\u5b50\u306e\u91cd\u8981\u90e8\u4f4d\u306b\u9078\u629e\u7684\u306b\u6295\u5165\u3057\u3001\u3053\u306e\u90e8\u4f4d\u306e\u307f\u306b\u5bfe\u3057\u3066MP2\u6cd5\u3092\u9069\u7528\u3059\u308b\u3053\u3068\u3067\u3001\u89e3\u6790\u306e\u7cbe\u5ea6\u3092\u843d\u3068\u3059\u3053\u3068\u306a\u304f\u8a08 \u7b97\u6642\u9593\u3092\u5927\u5e45\u306b\u77ed\u7e2e\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002MLFMO-MP2\u8a08\u7b97\u3092\u5229\u7528\u3057\u305f\u53d7\u5bb9\u4f53-\u30ea\u30ac\u30f3\u30c9\u30c9\u30c3\u30ad\u30f3\u30b0\u69cb\u9020\u306e\u76f8\u4e92\u4f5c\u7528\u89e3\u6790\u306f\u3001\u533b\u85ac\u54c1\u306e\u66f4\u306a\u308b\u52b9\u7387\u7684\u958b\u767a\u306b\u5bc4 \u4e0e\u3059\u308b\u3053\u3068\u304c\u671f\u5f85\u3055\u308c\u308b\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u975e\u7d4c\u9a13\u7684\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5(FMO\u6cd5)\u306b\u3088\u308b\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30d7\u30ed\u30b0\u30e9\u30e0ABINIT-MP. \u3010\u6297\u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6\u85ac\u306e\u958b\u767a\u3011\u306a\u3069 \u7279\u5fb4\u7b49 ABINIT-MP\u306f\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053(FMO)\u6cd5\u3092\u5b9f\u88c5\u3057\u305f\u30d7\u30ed\u30b0\u30e9 \u30e0\u3067\u3042\u308b [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=49\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":54,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[102],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/49"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/54"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=49"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/49\/revisions"}],"predecessor-version":[{"id":537,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/49\/revisions\/537"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=49"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=49"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=49"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}