{"id":528,"date":"2022-10-21T15:19:29","date_gmt":"2022-10-21T07:19:29","guid":{"rendered":"https:\/\/www.homechemer.com\/?p=528"},"modified":"2022-11-18T11:43:47","modified_gmt":"2022-11-18T03:43:47","slug":"gaussian%e6%89%ab%e6%8f%8f%e8%bd%a8%e8%bf%b9%e5%92%8circ%e8%b7%af%e5%be%84%e7%9a%84%e6%8b%86%e5%88%86","status":"publish","type":"post","link":"https:\/\/www.homechemer.com\/computchem\/5","title":{"rendered":"Gaussian\u626b\u63cf\u8f68\u8ff9\u548cIRC\u8def\u5f84\u7684\u62c6\u5206"},"content":{"rendered":"\n<p class=\"has-text-align-center wp-block-paragraph\"><strong>Gaussian\u626b\u63cf\u8f68\u8ff9\u548cIRC\u8def\u5f84\u7684\u62c6\u5206<br>Splitting the Scan Trajectory and IRC Path of Gaussian<\/strong><\/p>\n\n\n\n<p class=\"has-text-align-center has-small-font-size wp-block-paragraph\">Jiawei Xu<br>Released: 2022-10-28 \/ Updated: 2022-10-28<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u83b7\u53d6\u626b\u63cf\u8f68\u8ff9\u6216IRC\u8def\u5f84\u4e0a\u6bcf\u4e00\u4e2a\u70b9\u7684\u7ed3\u6784\u548c\u76f8\u5173\u6027\u8d28\u6709\u65f6\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002\u4f8b\u5982\uff0c\u5728\u8fdb\u884c\u4e8c\u7ef4\u52bf\u80fd\u9762\u626b\u63cf\u65f6\uff0c\u76f4\u63a5\u4f7f\u7528Gaussian\u8fdb\u884c\u4f1a\u4f5c\u4e3a\u4e00\u4e2a\u5355\u4e00\u7684\u4efb\u52a1\u9010\u6b65\u8ba1\u7b97(N+1)*(N+1)\u4e2a\u626b\u63cf\u70b9\uff0c\u5982\u679c\u5148\u8fdb\u884c\u4e00\u6b21N\u6b65\u7684\u7ebf\u626b\u63cf\uff0c\u7136\u540e\u5c06(N+1)\u4e2a\u7ed3\u6784\u4f5c\u4e3a\u8d77\u59cb\u7ed3\u6784\uff0c\u8fdb\u884c(N+1)\u4e2aN\u6b65\u7ebf\u626b\u63cf\uff0c\u5bf9\u4e8e\u96c6\u7fa4\u6216\u8d85\u7b97\u7528\u6237\u80fd\u591f\u5f88\u5927\u7a0b\u5ea6\u4e0a\u8282\u7ea6\u65f6\u95f4\u3002\u53c8\u4f8b\u5982\uff0cGaussView\u652f\u6301\u76f4\u63a5\u7ed8\u5236\u626b\u63cf\u6216IRC\u8def\u5f84\u4e0a\u7684\u4e00\u4e9b\u7b80\u5355\u4fe1\u606f\uff08\u5982\u952e\u957f\u3001\u7535\u8377\u7b49\uff09\uff0c\u4f46\u5bf9\u4e8e\u4e00\u4e9b\u66f4\u6df1\u7684\u9700\u6c42\uff08\u5982Mayer\u952e\u7ea7\u3001\u81ea\u65cb\u5e03\u5c45\u6570\u7b49\uff09\u5c31\u96be\u4ee5\u80dc\u4efb\uff0cGaussian\u672c\u8eab\u867d\u7136\u53ef\u4ee5\u901a\u8fc7\u975e\u6807\u51c6\u8def\u5f84\u6216\u7f16\u8bd1\u6e90\u7801\u5b9e\u73b0\u8f93\u51fa\u6bcf\u4e00\u4e2a\u7ed3\u6784\u7684\u6ce2\u51fd\u6570\uff0c\u4f46\u59cb\u7ec8\u8f83\u4e3a\u590d\u6742\u3002\u8fd9\u91cc\u7b80\u5355\u4ecb\u7ecd\u4e00\u4e0b\u7b14\u8005\u5e73\u65f6\u4f7f\u7528\u7684ScanSplit\u548cIRCSplit\u53ca\u5176\u9644\u5c5e\u811a\u672c\u7684\u505a\u6cd5\uff0c\u811a\u672c\u53ef\u4ece\u6587\u672b\u94fe\u63a5\u4e0b\u8f7d\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">ScanSplit.py\u53ef\u83b7\u53d6\u67d4\u6027\u626b\u63cf\u6bcf\u4e00\u4e2a\u70b9\u7684\u7ed3\u6784\uff0c\u5e76\u751f\u6210\u65b0\u7684\u8f93\u5165\u6587\u4ef6\u3002\u8f93\u5165\u6587\u4ef6\u9664\u7ed3\u6784\u4ee5\u5916\u7684\u5185\u5bb9\u53ef\u4ee5\u76f4\u63a5\u5728\u811a\u672c\u4e2d\u4fee\u6539\uff0c\u6216\u4f7f\u7528\u6362\u5934\u6362\u5c3e\u811a\u672c\u8fdb\u884c\u4fee\u6539\u3002\u5bf9\u4e8e\u6709\u51bb\u7ed3\u6216\u7247\u6bb5\u8bbe\u7f6e\u7b49\u7684\u60c5\u51b5\uff0c\u4f7f\u7528ScanSplit_MultiLayer.py\u53ef\u4ee5\u5b9e\u73b0\u76f8\u540c\u7684\u529f\u80fd\uff0c\u7528\u6cd5\u540cScanSplit.py\u3002\u8fd0\u884c\u5b8c\u6bd5\u540e\uff0c\u5728\u5f53\u524d\u76ee\u5f55\u4e0b\u751f\u6210Geom1.gjf\u3001Geom2.gjf\u7b49\u4e00\u7cfb\u5217\u8f93\u5165\u6587\u4ef6\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code has-small-font-size\"><code lang=\"bash\" class=\"language-bash\">&gt;&gt; python ScanSplit.py scan.log<\/code><\/pre>\n\n\n\n<p class=\"wp-block-paragraph\">\u57fa\u4e8e\u8fd9\u4e00\u811a\u672c\u53ef\u4ee5\u65b9\u4fbf\u5730\u8fdb\u884c\u4e8c\u7ef4\u52bf\u80fd\u9762\u626b\u63cf\uff0c\u7136\u540e\u4f7f\u7528\u9644\u4ef6\u4e2d\u7684ScanStat.py\u6c47\u603b\u626b\u63cf\u7ed3\u679c\uff0c\u4ee5\u77e9\u9635\u7684\u5f62\u5f0f\u8f93\u51fa\uff0c\u53ef\u7528\u4e8e\u5728origin\u4e2d\u4f5c\u56fe\u3002\u7c7b\u4f3c\u5730\uff0cIRCSplit.py\u53ef\u83b7\u53d6IRC\u6bcf\u4e00\u4e2a\u70b9\u7684\u7ed3\u6784\uff0c\u5e76\u751f\u6210\u65b0\u7684\u8f93\u5165\u6587\u4ef6\u3002\u8f93\u5165\u6587\u4ef6\u9664\u7ed3\u6784\u4ee5\u5916\u7684\u5185\u5bb9\u53ef\u4ee5\u76f4\u63a5\u5728\u811a\u672c\u4e2d\u4fee\u6539\uff0c\u6216\u4f7f\u7528\u6362\u5934\u6362\u5c3e\u811a\u672c\u8fdb\u884c\u4fee\u6539\u3002\u6211\u4eec\u65f6\u5e38\u9700\u8981\u4e86\u89e3\u67d0\u4e9b\u7535\u5b50\u7ed3\u6784\u6027\u8d28\u5728IRC\u8fc7\u7a0b\u4e2d\u7684\u53d8\u5316\uff0c\u8fd9\u65f6\u53ea\u9700\u4f7f\u7528IRCSplit.py\u4ea7\u751f\u5404\u70b9\u7684\u8f93\u5165\u6587\u4ef6\uff0c\u6839\u636e\u5b9e\u9645\u9700\u6c42\u8bbe\u7f6e\u8ba1\u7b97\u5185\u5bb9\uff0c\u4f7f\u7528\u6279\u91cf\u811a\u672c\u6c47\u603b\u7ed3\u679c\uff0c\u6709\u9700\u8981\u65f6\u8c03\u7528Multiwfn\u7b49\u5206\u6790\u7a0b\u5e8f\uff0c\u5373\u53ef\u591a\u5feb\u597d\u7701\u5730\u5b9e\u73b0\u6211\u4eec\u7684\u9700\u6c42\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><a href=\"https:\/\/www.homechemer.com?download=534&amp;tmstv=1666336624\">\u70b9\u51fb\u4e0b\u8f7d<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Gaussian\u626b\u63cf\u8f68\u8ff9\u548cIRC\u8def\u5f84\u7684\u62c6\u5206Spli &hellip;<\/p>\n","protected":false},"author":9,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"spay_email":"","footnotes":""},"categories":[5],"tags":[],"class_list":["post-528","post","type-post","status-publish","format-standard","hentry","category-computchem"],"jetpack_featured_media_url":"","_links":{"self":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/528","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/users\/9"}],"replies":[{"embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=528"}],"version-history":[{"count":8,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/528\/revisions"}],"predecessor-version":[{"id":553,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/528\/revisions\/553"}],"wp:attachment":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=528"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=528"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=528"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}