{"id":652,"date":"2023-06-20T20:13:15","date_gmt":"2023-06-20T12:13:15","guid":{"rendered":"https:\/\/www.homechemer.com\/?p=652"},"modified":"2023-10-10T11:03:10","modified_gmt":"2023-10-10T03:03:10","slug":"easyspin%e4%b8%ad%e7%9a%84orca2easyspin%e7%94%a8%e6%b3%95","status":"publish","type":"post","link":"https:\/\/www.homechemer.com\/computchem\/10","title":{"rendered":"Easyspin\u4e2d\u7684orca2easyspin\u7528\u6cd5"},"content":{"rendered":"\n<p>Easyspin\u662f\u5e38\u7528\u7684EPR\u62df\u5408\u8f6f\u4ef6\uff0c\u53ef\u4ee5\u5c06Gaussian\uff0cOrca\u7b49\u91cf\u5316\u8f6f\u4ef6\u8ba1\u7b97\u6240\u5f97\u7684g\uff0cA\u5bfc\u5165\u5e76\u62df\u5408EPR\u8c31\u56fe\u3002<\/p>\n\n\n\n<p>Easyspin\u672c\u8eab\u63d0\u4f9b\u4e86\u5bfc\u5165orca\u8f93\u51fa\u7ed3\u679c\u7684\u5de5\u5177\uff0corca2easyspin\uff0c\u5b98\u65b9\u6587\u6863\u8868\u660e\u652f\u6301.prop\u6587\u4ef6\uff0c\u4f7f\u7528\u5982\u4e0b\uff1a<\/p>\n\n\n\n<p>Sys = orca2easyspin(&#8216;hydroxyl.prop&#8217;)\uff0c\u53ef\u4ee5\u5bfc\u5165g\uff0cA\u7b49\u4fe1\u606f\u3002<\/p>\n\n\n\n<p>\u4f46\u5b9e\u9645\u4e0a\u8f83\u65b0\u7248\u672c\u7684orca\u4e0d\u518d\u6709\u5916\u7f6e\u8ba1\u7b97EPR\u7684\u5c0f\u7a0b\u5e8f\uff0c\u4e5f\u4e0d\u4f1a\u4ea7\u751f.prop\u6587\u4ef6\u4e86\u3002\u8f83\u65b0\u7248\u672c\u7684Easyspin\u58f0\u79f0\u652f\u6301\u5bfc\u5165property.txt\u6587\u4ef6\uff0c\u4f46\u6709\u65f6\u5019\u4f1a\u51fa\u73b0\u95ee\u9898\u3002\u4e0d\u8fc7\u65b0\u7248\u672cEasyspin\u5df2\u7ecf\u652f\u6301\u76f4\u63a5\u5bfc\u5165Orca\u7684\u8f93\u51fa\u6587\u4ef6\u3002<\/p>\n\n\n\n<p><\/p>\n\n\n\n<p>Sys = orca2easyspin(&#8216;I:\\test\\test.out&#8217;)<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"251\" height=\"164\" src=\"https:\/\/www.homechemer.com\/wp-content\/uploads\/2023\/06\/\u56fe\u7247.png\" alt=\"\" class=\"wp-image-653\"\/><\/figure>\n\n\n\n<p>\u5982\u679c\u4f53\u7cfb\u8f83\u4e3a\u5e9e\u5927\uff0c\u6709\u4e9b\u539f\u5b50\u7684\u8d85\u7cbe\u7ec6\u8026\u5408\u5e38\u6570\u5f88\u5c0f\uff0c\u53ef\u4ee5\u901a\u8fc7hfccutoff\u5254\u9664\u3002\u4f8b\u5982\u60f3\u5254\u9664HFC\u5c0f\u4e8e\u7b49\u4e8e1 MHZ\u7684\u539f\u5b50\uff1a<\/p>\n\n\n\n<p>Sys = orca2easyspin(&#8216;I:\\test\\test.out&#8217;,1)<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/pic3.zhimg.com\/80\/v2-10815279833536dbf93fe8746ac445de_720w.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p>\u5982\u679c\u4e0d\u77e5\u90531 MHZ\u5927\u7ea6\u662f\u591a\u5c11G\uff0c\u53ef\u4ee5\u901a\u8fc7mhz2mt(1)\u6765\u8fdb\u884c\u6362\u7b97\uff0c\u5f97\u5230\u8f93\u51fa\uff1aans = 0.035682488253685<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Easyspin\u662f\u5e38\u7528\u7684EPR\u62df\u5408\u8f6f\u4ef6\uff0c\u53ef\u4ee5\u5c06Ga &hellip;<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"spay_email":"","footnotes":""},"categories":[5],"tags":[7],"class_list":["post-652","post","type-post","status-publish","format-standard","hentry","category-computchem","tag-easyspin"],"jetpack_featured_media_url":"","_links":{"self":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/652","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\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=652"}],"version-history":[{"count":1,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/652\/revisions"}],"predecessor-version":[{"id":654,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/652\/revisions\/654"}],"wp:attachment":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=652"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=652"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=652"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}