{"id":79,"date":"2026-03-29T18:08:22","date_gmt":"2026-03-29T09:08:22","guid":{"rendered":"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=79"},"modified":"2026-03-30T16:14:31","modified_gmt":"2026-03-30T07:14:31","slug":"1-%e5%ae%9f%e8%a1%8c%e6%96%b9%e6%b3%95%ef%bc%9a%e6%b0%b4%e5%88%86%e5%ad%90","status":"publish","type":"page","link":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=79","title":{"rendered":"1. \u5b9f\u884c\u65b9\u6cd5\uff1a\u6c34\u5206\u5b50"},"content":{"rendered":"<p>\u6c34\u5206\u5b50\u3092\u4f8b\u3068\u3057\u3066DCDFTBMD\u8a08\u7b97\u306e\u5b9f\u884c\u65b9\u6cd5\u306b\u3064\u3044\u3066\u8aac\u660e\u3057\u307e\u3059\u3002<\/p>\n<h2 class=\"block-editor-rich-text__editable editor-rich-text__editable\" role=\"textbox\" contenteditable=\"true\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\">1.1. \u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u306e\u53d6\u5f97<\/h2>\n<p>DFTB\u8a08\u7b97\u306f\u5404\u539f\u5b50\u306b\u5bfe\u3059\u308b<span style=\"color: #ff0000;\">\u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb<\/span>\u304c\u5fc5\u8981\u3067\u3059\u3002\u307e\u305a\u306f\u5fc5\u8981\u306a\u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u3092<a href=\"https:\/\/dftb.org\/parameters\/download.html\">\u3053\u3061\u3089<\/a>\u304b\u3089\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3067\u304d\u307e\u3059\u3002\u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u306f\u539f\u5b50\u30da\u30a2\u3054\u3068\u306b\u7528\u610f\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u6c34\u5206\u5b50\u306e\u5834\u5408\u306f\u3001\u4ee5\u4e0b\u306e\u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u3092\u7528\u3044\u307e\u3059\u3002<br \/>\n\u30fb<span style=\"color: #ff0000;\">H-H.skf, H-O.skf, O-O.skf, O-H.skf<\/span><\/p>\n<h2 class=\"block-editor-rich-text__editable editor-rich-text__editable\" role=\"textbox\" contenteditable=\"true\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\">1.2. \u30a4\u30f3\u30d7\u30c3\u30c8\u30d5\u30a1\u30a4\u30eb\u306e\u4f5c\u6210<\/h2>\n<p>\u30a4\u30f3\u30d7\u30c3\u30c8\u30d5\u30a1\u30a4\u30eb\u306f\u5927\u304d\u304f4\u3064\u306e\u30bb\u30af\u30b7\u30e7\u30f3\u306b\u5206\u304b\u308c\u3066\u3044\u307e\u3059\u3002\u8a73\u7d30\u306f<a href=\"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=40\">\u30de\u30cb\u30e5\u30a2\u30eb<\/a>\u3092\u53c2\u7167\u304f\u3060\u3055\u3044\u3002<span style=\"color: #ff0000;\">\u30bb\u30af\u30b7\u30e7\u30f3\u306e\u9593\u306b\u306f\u6539\u884c\u304c\u5fc5\u8981\u3067\u3059\u3002<\/span><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-80 aligncenter\" src=\"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/wp-content\/uploads\/2026\/03\/1_input-2-300x126-1.png\" alt=\"\" width=\"300\" height=\"126\" \/><\/p>\n<ul>\n<li><strong>\u30ad\u30fc\u30ef\u30fc\u30c9\u30bb\u30af\u30b7\u30e7\u30f3<\/strong><br \/>\n\u8a08\u7b97\u6761\u4ef6\u3092\u6307\u5b9a\u3057\u307e\u3059\u3002\u4eca\u56de\u306fDFTB\u306e\u4e00\u70b9\u8a08\u7b97\u3092\u5b9f\u884c\u3057\u307e\u3059\u3002\u30c7\u30d5\u30a9\u30eb\u30c8\u3067\u306f\u4e00\u70b9\u8a08\u7b97\u3092\u5b9f\u884c\u3057\u307e\u3059\u3002<\/li>\n<li><strong>\u30bf\u30a4\u30c8\u30eb\u30bb\u30af\u30b7\u30e7\u30f3<br \/>\n<\/strong>\u8a08\u7b97\u306b\u3064\u3044\u3066\u306e\u30b3\u30e1\u30f3\u30c8\u3092\u8a18\u8ff0\u3057\u307e\u3059\u3002<\/li>\n<li><strong>\u30d1\u30e9\u30fc\u30e1\u30fc\u30bf\u30bb\u30af\u30b7\u30e7\u30f3<br \/>\n<\/strong>DFTB\u306e\u30d1\u30e9\u30e1\u30fc\u30bf\u3092\u6307\u5b9a\u3057\u307e\u3059\u3002\u307e\u305a\u3001\u5206\u5b50\u69cb\u9020\u306b\u542b\u307e\u308c\u308b\u539f\u5b50\u7a2e\u306e\u6570\uff08\u6c34\u5206\u5b50\u306e\u5834\u5408\u306f\u6c34\u7d20\u3068\u9178\u7d20\u3067\u4e8c\u500b\uff09\u3092\u6307\u5b9a\u3057\u307e\u3059\u3002\u6b21\u306b\u3001\u539f\u5b50\u306e\u7a2e\u985e\u3092\u6307\u5b9a\u3059\u308b\u30e9\u30d9\u30eb\u3068\u539f\u5b50\u8ecc\u9053\u30b5\u30a4\u30ba\u3092\u5165\u529b\u3059\u308b\u3002<br \/>\n\u6c34\u7d20\uff1a<span style=\"color: #ff0000;\">H, 1<\/span>\uff08s\u8ecc\u9053\uff09\u3001\u9178\u7d20\uff1a<span style=\"color: #ff0000;\">O, 2<\/span>\uff08s,p\u8ecc\u9053\uff09<br \/>\n\u305d\u306e\u5f8c\u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u306e\u5834\u6240\u3092\u53c2\u7167\u30d1\u30b9\u3067\u6307\u5b9a\u3057\u3066\u304f\u3060\u3055\u3044\u3002\u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u306f\u3059\u3079\u3066\u306e\u539f\u5b50\u30da\u30a2\u3054\u3068\u306b\u5165\u308c\u3066\u304f\u3060\u3055\u3044\u3002<br \/>\n\u6c34\u7d20\uff1a<span style=\"color: #ff0000;\">H-H.skf\u00a0 H-O.skf<\/span>\u3001\u9178\u7d20\uff1a<span style=\"color: #ff0000;\">O-O.skf\u00a0 O-H.skf<\/span><\/li>\n<li><strong>\u69cb\u9020\u30bb\u30af\u30b7\u30e7\u30f3<br \/>\n<\/strong>\u5206\u5b50\u69cb\u9020\u3092\u6307\u5b9a\u3057\u307e\u3059\u3002\u307e\u305a\u3001\u539f\u5b50\u6570\u30fb\u96fb\u8377\u30fb\u30b9\u30d4\u30f3\u591a\u91cd\u5ea6\u3092\u6307\u5b9a\u3057\u307e\u3059\u3002\u305d\u306e\u5f8c\u5206\u5b50\u69cb\u9020\u3092\u30c7\u30ab\u30eb\u30c8\u5ea7\u6a19\u3067\u6307\u5b9a\u3057\u307e\u3059\u3002<\/li>\n<\/ul>\n<h2 class=\"block-editor-rich-text__editable editor-rich-text__editable\" role=\"textbox\" contenteditable=\"true\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\">1.3. \u8a08\u7b97\u5b9f\u884c<\/h2>\n<ul>\n<li>\u30a4\u30f3\u30d7\u30c3\u30c8\u30d5\u30a1\u30a4\u30eb\u3001\u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u3084\u5b9f\u884c\u30d0\u30a4\u30ca\u30ea(dftb_serial.00.x\u7b49)\u3092\u540c\u4e00\u30d5\u30a1\u30a4\u30eb\u5185\u306b\u4fdd\u5b58\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002<\/li>\n<li>\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3067DCDFTBMD\u3092\u5b9f\u884c\u3057\u307e\u3059\u3002<br \/>\nSerial\u7248\u306e\u5834\u5408<br \/>\n# .\/dftb_serial.00.x<\/li>\n<li>\u8a08\u7b97\u7d42\u4e86\u5f8c\u306bdftb.out\u3068\u3044\u3046\u30d5\u30a1\u30a4\u30eb\u304c\u751f\u6210\u3055\u308c\u307e\u3059\u3002<\/li>\n<\/ul>\n<h2 class=\"block-editor-rich-text__editable editor-rich-text__editable\" role=\"textbox\" contenteditable=\"true\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\">1.4. \u8a08\u7b97\u7d50\u679c<\/h2>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-81 aligncenter\" src=\"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/wp-content\/uploads\/2026\/03\/1_results-3-300x170-1.png\" alt=\"\" width=\"300\" height=\"170\" \/><\/p>\n<p>&#8220;Execution of DCDFTBMD terminated normally &#8230;&#8221;\u3068\u3044\u3046\u8868\u793a\u304c\u6700\u5f8c\u306b\u51fa\u305f\u3089\u8a08\u7b97\u6210\u529f\u3067\u3059\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6c34\u5206\u5b50\u3092\u4f8b\u3068\u3057\u3066DCDFTBMD\u8a08\u7b97\u306e\u5b9f\u884c\u65b9\u6cd5\u306b\u3064\u3044\u3066\u8aac\u660e\u3057\u307e\u3059\u3002 1.1. \u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u306e\u53d6\u5f97 DFTB\u8a08\u7b97\u306f\u5404\u539f\u5b50\u306b\u5bfe\u3059\u308b\u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u304c\u5fc5\u8981\u3067\u3059\u3002\u307e\u305a\u306f\u5fc5\u8981\u306a\u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u3092\u3053\u3061\u3089\u304b\u3089\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3067\u304d &hellip; <a href=\"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=79\" class=\"more-link\"><span class=\"screen-reader-text\">&#8220;1. \u5b9f\u884c\u65b9\u6cd5\uff1a\u6c34\u5206\u5b50&#8221; \u306e<\/span>\u7d9a\u304d\u3092\u8aad\u3080<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":77,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_locale":"ja","_original_post":"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=79","footnotes":""},"class_list":["post-79","page","type-page","status-publish","hentry","ja"],"_links":{"self":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/79","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=79"}],"version-history":[{"count":4,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/79\/revisions"}],"predecessor-version":[{"id":226,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/79\/revisions\/226"}],"up":[{"embeddable":true,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/77"}],"wp:attachment":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=79"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}