{"id":196,"date":"2013-04-09T16:27:13","date_gmt":"2013-04-09T22:27:13","guid":{"rendered":""},"modified":"2013-04-09T16:28:36","modified_gmt":"2013-04-09T07:28:36","slug":"\u6c34\u30af\u30e9\u30b9\u30bf\u30fc\u306b\u304a\u3051\u308bbsse \u88dc\u6b63","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=196","title":{"rendered":"\u6c34\u30af\u30e9\u30b9\u30bf\u30fc\u306b\u304a\u3051\u308bBSSE \u88dc\u6b63"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p><span style=\"font-size: 12px\">\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u898b\u7a4d\u3082\u308a\u306e\u969b\u3001\u30e2\u30ce\u30de\u30fc\u3068\u30c0\u30a4\u30de\u30fc\u306e\u5404\u8a08\u7b97\u5bfe\u8c61\u306b\u304a\u3051\u308b\u57fa\u5e95\u7a7a\u9593\u306e\u9055\u3044\u3092\u8981\u56e0\u3068\u3057\u3066\u3001\u57fa\u5e95\u95a2\u6570\u91cd\u306d\u5408\u308f\u305b\u8aa4\u5dee\uff08Basis Set Superposition Error; BSSE\uff09\u3092\u751f\u3058\u3001\u904e\u5927\u306a\u5b89\u5b9a\u5316\u3092\u793a\u3057\u3066\u3057\u307e\u3046\u3002\u7279\u306b\u3001\u7528\u3044\u308b\u57fa\u5e95\u7a7a\u9593\u304c\u5c0f\u3055\u3044\u5834\u5408\u306b\u305d\u306e\u8aa4\u5dee\u304c\u5927\u304d\u304f\u306a\u308b\u50be\u5411\u304c\u3042\u308b\u3053\u3068\u304c\u77e5\u3089\u308c\u3066\u3044\u308b\u3002\u3053\u306e\u8aa4\u5dee\u3092\u88dc\u6b63\u3059\u308b\u65b9\u6cd5\u3068\u3057\u3066\u4e00\u822c\u306bCounterpoise\u6cd5\u304c\u7528\u3044\u3089\u308c\u3066\u3044\u308b\u3002\u3053\u3053\u3067\u306f\u6c345\u91cf\u4f53\uff08\u56f31\uff09\u306e\u5404\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u30da\u30a2\u306b\u5bfe\u3057\u3066Counterpoise\u8a08\u7b97\u3092\u884c\u3044\u3001FMO2-MP2\/6-31G**\u30ec\u30d9\u30eb\u306eIFIE\u304a\u3088\u3073\u305d\u308c\u306b\u4ed8\u968f\u3059\u308bBSSE\u88dc\u6b63\u5024\u306e\u7b97\u5b9a\u3092\u884c\u3063\u305f\u3002<\/span><\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/old\/u5\/Fig5-1_5h2o.png\" style=\"width: 232px; height: 232px\" \/><\/p>\n<p class=\"rtecenter\"><span style=\"font-size: 12px\"><strong>\u56f31. \u6c345\u91cf\u4f53<\/strong><\/span><\/p>\n<p>&nbsp;<\/p>\n<h3 id=\"kdb_field_sim_model\">\u89e3\u6790\u30e2\u30c7\u30eb<\/h3>\n<p>\u6c345\u91cf\u4f53<\/p>\n<p>\u539f\u5b50\u657015\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u65705<\/p>\n<p>FMO2-MP2\/6-31G**\u3001Counterpoise\u8a08\u7b97\u306b\u3088\u308bBSSE\u88dc\u6b63<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<ul>\n<li>\n\t\tFMO2-MP2\/6-31G**<\/li>\n<li>\n\t\tCounterpoise\u8a08\u7b97\u306b\u3088\u308bBSSE\u88dc\u6b63<\/li>\n<li>\n\t\t\u30a8\u30cd\u30eb\u30ae\u30fc\u4e00\u70b9\u8a08\u7b97<\/li>\n<li>\n\t\t\u771f\u7a7a\u4e2d<\/li>\n<li>\n\t\t\u6c34\uff11\u5206\u5b50\u30921\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u3068\u3057\u3066\u53d6\u308a\u6271\u3046\u3002<\/li>\n<li>\n\t\tESP-AOC\u8fd1\u4f3c\uff08Lptc=2.0, Laoc=0.0\uff09<\/li>\n<\/ul>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>CPU:<\/p>\n<p>GPU:<\/p>\n<p>Memory:<\/p>\n<p>HDD:<\/p>\n<h3 id=\"kdb_field_description_simu_case\">\u8a73\u7d30\u8aac\u660e<\/h3>\n<p>Counterpoise\u6cd5\u306b\u3088\u308bBSSE\u88dc\u6b63\u524d\u5f8c\u306eIFIE\u3092\u4ee5\u4e0b\u306b\u793a\u3059\u3002\u3053\u308c\u306b\u3088\u308b\u3068\u8fd1\u63a5\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u3067\u3088\u308a\u5927\u304d\u306aBSSE\u3092\u542b\u3080\u3053\u3068\u304c\u308f\u304b\u308a\u3001\u307e\u305fHF\u30ec\u30d9\u30eb\u3067\u5168\u4f53\u306e2\u5272\u7a0b\u5ea6\u3001\u3055\u3089\u306bMP2\u30ec\u30d9\u30eb\u3067\u306f3\u5272\u7a0b\u5ea6\u306e\u904e\u5927\u8a55\u4fa1\u304c\u884c\u308f\u308c\u3066\u3044\u308b\u3002<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/old\/u5\/Fig5-2_IFIE-BSSE.png\" style=\"width: 600px; height: 193px\" \/><\/p>\n<p class=\"rtecenter\"><strong>\u56f32. <\/strong><strong>\u6c345<\/strong><strong>\u91cf\u4f53\u306b\u5bfe\u3059\u308bHF<\/strong><strong>\u304a\u3088\u3073MP2<\/strong><strong>\u30ec\u30d9\u30eb\u306eIFIE<\/strong><strong>\u3068BSSE<\/strong><strong>\u88dc\u6b63\u5f8c\u306e\u5024\uff08CP<\/strong><strong>\uff09<\/strong><\/p>\n<p>\u7279\u306b\u5206\u6563\u529b\u304c\u91cd\u8981\u306a\u7cfb\u3067\u306f\u91cd\u8981\u306a\u8aa4\u5dee\u3092\u542b\u3080\u50be\u5411\u304c\u3042\u308b\u306e\u3067\u3001\u305d\u306e\u3088\u3046\u306a\u5834\u5408\u306b\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u5b9a\u91cf\u7684\u8a55\u4fa1\u306b\u306f\u5341\u5206\u6ce8\u610f\u304c\u5fc5\u8981\u3067\u3042\u308b\u3002<\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u898b\u7a4d\u3082\u308a\u306e\u969b\u3001\u30e2\u30ce\u30de\u30fc\u3068\u30c0\u30a4\u30de\u30fc\u306e\u5404\u8a08\u7b97\u5bfe\u8c61\u306b\u304a\u3051\u308b\u57fa\u5e95\u7a7a\u9593\u306e\u9055\u3044\u3092\u8981\u56e0\u3068\u3057\u3066\u3001\u57fa\u5e95\u95a2\u6570\u91cd\u306d\u5408\u308f\u305b\u8aa4\u5dee\uff08Basis Set Superposition Error; BSSE\uff09\u3092\u751f\u3058\u3001\u904e\u5927\u306a\u5b89\u5b9a [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=196\">\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":[102,104,54],"tags":[215],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/196"}],"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=196"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/196\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=196"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=196"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=196"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}