{"id":1611,"date":"2025-01-23T15:20:07","date_gmt":"2025-01-23T07:20:07","guid":{"rendered":"https:\/\/cabit.top\/?p=1611"},"modified":"2025-01-23T15:20:40","modified_gmt":"2025-01-23T07:20:40","slug":"q-chem-6-2-q-cloud-new","status":"publish","type":"post","link":"https:\/\/cabit.top\/?p=1611","title":{"rendered":"Q-Chem 6.2\u4e0eQ-Cloud\uff1a\u5f00\u542f\u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u7684\u65b0\u7bc7\u7ae0"},"content":{"rendered":"\n<p>\u5728\u91cf\u5b50\u5316\u5b66\u9886\u57df\uff0c\u8ba1\u7b97\u8f6f\u4ef6\u4e00\u76f4\u662f\u63a8\u52a8\u79d1\u7814\u8fdb\u6b65\u7684\u91cd\u8981\u5de5\u5177\u3002\u4eca\u5929\uff0c\u6211\u4eec\u6709\u5e78\u4e3a\u5927\u5bb6\u4ecb\u7ecd\u4e24\u6b3e\u5907\u53d7\u77a9\u76ee\u7684\u4ea7\u54c1\uff1a<strong class=\"\">Q-Chem 6.2<\/strong> \u548c <strong class=\"\">Q-Cloud<\/strong>\u3002\u5b83\u4eec\u4e0d\u4ec5\u5e26\u6765\u4e86\u5f3a\u5927\u7684\u529f\u80fd\uff0c\u8fd8\u901a\u8fc7\u4e91\u8ba1\u7b97\u6280\u672f\u4e3a\u79d1\u7814\u4eba\u5458\u63d0\u4f9b\u4e86\u524d\u6240\u672a\u6709\u7684\u4fbf\u5229\u3002<\/p>\n\n\n\n<hr class=\"wp-block-separator has-alpha-channel-opacity\"\/>\n\n\n\n<h2 class=\"wp-block-heading\">\ud83d\udcda Q-Chem 6.2\uff1a\u529f\u80fd\u5168\u9762\u5347\u7ea7<\/h2>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"186\" src=\"https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-2-1024x186.png\" alt=\"\" class=\"wp-image-1614\" srcset=\"https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-2-1024x186.png 1024w, https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-2-300x54.png 300w, https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-2-768x139.png 768w, https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-2-670x121.png 670w, https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-2.png 1522w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p>Q-Chem \u662f\u4e00\u6b3e\u5e7f\u6cdb\u5e94\u7528\u4e8e\u91cf\u5b50\u5316\u5b66\u7814\u7a76\u7684\u8f6f\u4ef6\uff0c\u4ee5\u5176\u5f3a\u5927\u7684\u529f\u80fd\u548c\u9ad8\u6548\u7684\u8ba1\u7b97\u80fd\u529b\u800c\u95fb\u540d\u3002\u6700\u65b0\u53d1\u5e03\u7684 <strong class=\"\">Q-Chem 6.2<\/strong> \u7248\u672c\uff0c\u5e26\u6765\u4e86\u8bb8\u591a\u4ee4\u4eba\u5174\u594b\u7684\u65b0\u7279\u6027\uff0c\u8fdb\u4e00\u6b65\u6269\u5c55\u4e86\u5176\u5728\u5316\u5b66\u7814\u7a76\u4e2d\u7684\u5e94\u7528\u9886\u57df\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">1. \u81ea\u7136\u5965\u683c\u8f68\u9053\uff08Natural Auger Orbitals\uff09<\/h3>\n\n\n\n<p>Q-Chem 6.2 \u5f15\u5165\u4e86\u81ea\u7136\u5965\u683c\u8f68\u9053\uff08NAO\uff09\u7684\u529f\u80fd\uff0c\u7528\u4e8e\u7814\u7a76\u5965\u683c\u8870\u53d8\u3001ICD\uff08Intersystem Crossing\uff09\u7b49\u8fc7\u7a0b\u3002\u8fd9\u4e00\u529f\u80fd\u7531 Nayanthara K. Jayadev \u548c Anna I. Krylov \u5f00\u53d1\uff0c\u4e3a\u7814\u7a76\u590d\u6742\u7535\u5b50\u8870\u53d8\u8fc7\u7a0b\u63d0\u4f9b\u4e86\u65b0\u7684\u5de5\u5177\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">2. ACP-EOMIP-CCSD \u65b9\u6cd5<\/h3>\n\n\n\n<p>\u7531 Florian Matz \u548c Thomas Jagau \u5f00\u53d1\u7684 ACP-EOMIP-CCSD \u65b9\u6cd5\uff0c\u53ef\u7528\u4e8e\u8ba1\u7b97\u90e8\u5206\u5965\u683c\u8870\u53d8\u5bbd\u5ea6\u3002\u8fd9\u4e00\u65b9\u6cd5\u7684\u5f15\u5165\uff0c\u4f7f\u5f97 Q-Chem \u5728\u5904\u7406\u590d\u6742\u7535\u5b50\u7ed3\u6784\u95ee\u9898\u65f6\u66f4\u52a0\u5f97\u5fc3\u5e94\u624b\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">3. EOM-CCSDT \u65b9\u6cd5<\/h3>\n\n\n\n<p>EOM-CCSDT \u65b9\u6cd5\u7684\u52a0\u5165\uff0c\u4f7f\u5f97 Q-Chem \u80fd\u591f\u66f4\u51c6\u786e\u5730\u5904\u7406\u7535\u5b50\u6fc0\u53d1\u6001\uff08EE\uff09\u548c\u81ea\u65cb\u7ffb\u8f6c\uff08SF\uff09\u6001\u3002\u8fd9\u4e00\u529f\u80fd\u7531 Manisha \u548c Prashant Uday Manohar \u5f00\u53d1\uff0c\u4e3a\u7814\u7a76\u5206\u5b50\u7684\u7535\u5b50\u6fc0\u53d1\u8fc7\u7a0b\u63d0\u4f9b\u4e86\u5f3a\u5927\u7684\u652f\u6301\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">4. DFT\/CIS \u534a\u7ecf\u9a8c\u65b9\u6cd5<\/h3>\n\n\n\n<p>Q-Chem 6.2 \u8fd8\u5f15\u5165\u4e86 DFT\/CIS \u534a\u7ecf\u9a8c\u65b9\u6cd5\uff0c\u5305\u62ec\u9488\u5bf9 X \u5c04\u7ebf\u5149\u8c31\u5b66\u7684\u65b0\u53c2\u6570\u5316\u3002\u8fd9\u4e00\u529f\u80fd\u7531 Aniket Mandal \u548c John Herbert \u5f00\u53d1\uff0c\u4e3a\u5b9e\u9a8c\u5316\u5b66\u5bb6\u63d0\u4f9b\u4e86\u66f4\u51c6\u786e\u7684\u7406\u8bba\u652f\u6301\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">5. \u4e91\u96fe\u5316\u8ba1\u7b97\uff08RT-NEO\uff09<\/h3>\n\n\n\n<p>Tao E. Li \u548c Sharon Hammes-Schiffer \u5f00\u53d1\u7684 RT-NEO \u65b9\u6cd5\uff0c\u4e3a\u7814\u7a76\u975e\u7edd\u70ed\u52a8\u529b\u5b66\u63d0\u4f9b\u4e86\u65b0\u7684\u89c6\u89d2\u3002\u6b64\u5916\uff0c\u8fd8\u5305\u62ec RT-NEO-Ehrenfest\u3001BO-RT-NEO-Ehrenfest \u548c RT-NEO-Ehrenfest-QM\/MM \u7b49\u591a\u79cd\u6269\u5c55\u65b9\u6cd5\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">6. NEO \u591a\u6001\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08NEO-MSDFT\uff09<\/h3>\n\n\n\n<p>Joseph Dickinson \u548c Qi Yu \u5f00\u53d1\u7684 NEO-MSDFT \u65b9\u6cd5\uff0c\u8fdb\u4e00\u6b65\u6269\u5c55\u4e86 Q-Chem \u5728\u591a\u6001\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u4e2d\u7684\u5e94\u7528\u3002<\/p>\n\n\n\n<hr class=\"wp-block-separator has-alpha-channel-opacity\"\/>\n\n\n\n<h2 class=\"wp-block-heading\">\ud83d\udca1 Q-Cloud\uff1a\u4e91\u8ba1\u7b97\u52a9\u529b\u79d1\u7814<\/h2>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"137\" src=\"https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-1-1024x137.png\" alt=\"\" class=\"wp-image-1613\" srcset=\"https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-1-1024x137.png 1024w, https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-1-300x40.png 300w, https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-1-768x103.png 768w, https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-1-670x90.png 670w, https:\/\/cabit.top\/wp-content\/uploads\/2025\/01\/image-1.png 1522w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p>\u9664\u4e86\u5f3a\u5927\u7684\u529f\u80fd\u5347\u7ea7\uff0cQ-Chem \u8fd8\u63a8\u51fa\u4e86 <strong class=\"\">Q-Cloud<\/strong>\uff0c\u4e00\u6b3e\u57fa\u4e8e\u4e9a\u9a6c\u900a AWS \u57fa\u7840\u8bbe\u65bd\u7684\u4e91\u8ba1\u7b97\u670d\u52a1\u3002Q-Cloud \u7684\u51fa\u73b0\uff0c\u4e3a\u79d1\u7814\u4eba\u5458\u89e3\u51b3\u4e86\u8ba1\u7b97\u8d44\u6e90\u4e0d\u8db3\u7684\u74f6\u9888\u95ee\u9898\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">1.&nbsp;<strong class=\"\">\u7075\u6d3b\u7684\u8d44\u6e90\u5206\u914d<\/strong><\/h3>\n\n\n\n<p>Q-Cloud \u7684\u96c6\u7fa4\u53ef\u4ee5\u6839\u636e\u5b9e\u9645\u9700\u6c42\u81ea\u52a8\u6269\u5c55\u8282\u70b9\u6570\u91cf\u3002\u65e0\u8bba\u662f\u540c\u65f6\u8fd0\u884c\u4e0a\u767e\u4e2a\u4efb\u52a1\uff0c\u8fd8\u662f\u4ec5\u8fd0\u884c\u5c11\u91cf\u4efb\u52a1\uff0c\u7528\u6237\u53ea\u9700\u652f\u4ed8\u5b9e\u9645\u4f7f\u7528\u7684\u786c\u4ef6\u8d39\u7528\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">2.&nbsp;<strong class=\"\">\u8282\u80fd\u4e0e\u53ef\u6301\u7eed\u6027<\/strong><\/h3>\n\n\n\n<p>\u6839\u636e\u5fae\u8f6f\u548c AWS \u7684\u6570\u636e\uff0c\u4e91\u8ba1\u7b97\u7684\u80fd\u6e90\u6548\u7387\u6bd4\u4f20\u7edf\u672c\u5730\u57fa\u7840\u8bbe\u65bd\u9ad8\u51fa 22%-93%\u3002Q-Cloud \u7684\u4f7f\u7528\u4e0d\u4ec5\u51cf\u5c11\u4e86\u786c\u4ef6\u7ef4\u62a4\u6210\u672c\uff0c\u8fd8\u4e3a\u79d1\u7814\u4eba\u5458\u63d0\u4f9b\u4e86\u66f4\u73af\u4fdd\u7684\u8ba1\u7b97\u9009\u62e9\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">3.&nbsp;<strong class=\"\">\u56fa\u5b9a\u6210\u672c\u7684\u8f6f\u4ef6\u5373\u670d\u52a1\uff08SaaS\uff09\u6a21\u5f0f<\/strong><\/h3>\n\n\n\n<p>Q-Cloud \u91c7\u7528\u56fa\u5b9a\u6210\u672c\u7684\u8f6f\u4ef6\u5373\u670d\u52a1\u6a21\u5f0f\uff0c\u7528\u6237\u53ea\u9700\u652f\u4ed8\u6bcf\u6708\u6216\u6bcf\u5e74\u7684\u8ba2\u9605\u8d39\u7528\uff0cAWS \u8d44\u6e90\u7684\u8d39\u7528\u5219\u6839\u636e\u4f7f\u7528\u91cf\u52a8\u6001\u8c03\u6574\u3002\u6b64\u5916\uff0c\u7528\u6237\u59cb\u7ec8\u53ef\u4ee5\u8bbf\u95ee Q-Chem \u7684\u6700\u65b0\u7248\u672c\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">4.&nbsp;<strong class=\"\">\u5feb\u901f\u90e8\u7f72\u4e0e\u7ef4\u62a4<\/strong><\/h3>\n\n\n\n<p>AWS \u8d1f\u8d23\u7ef4\u62a4\u4e91\u57fa\u7840\u8bbe\u65bd\uff0c\u7528\u6237\u65e0\u9700\u518d\u4e3a\u786c\u4ef6\u6545\u969c\u800c\u70e6\u607c\u3002Q-Cloud \u7684\u5b89\u88c5\u8fc7\u7a0b\u7b80\u5355\u5feb\u6377\uff0c\u79d1\u7814\u4eba\u5458\u53ef\u4ee5\u8fc5\u901f\u4e0a\u624b\u3002<\/p>\n\n\n\n<hr class=\"wp-block-separator has-alpha-channel-opacity\"\/>\n\n\n\n<h2 class=\"wp-block-heading\">\ud83c\udf10 \u9002\u7528\u9886\u57df<\/h2>\n\n\n\n<p>Q-Chem 6.2 \u548c Q-Cloud \u7684\u5f3a\u5927\u529f\u80fd\u4f7f\u5176\u5728\u4ee5\u4e0b\u9886\u57df\u5177\u6709\u5e7f\u6cdb\u7684\u5e94\u7528\u524d\u666f\uff1a<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong class=\"\">\u6750\u6599\u79d1\u5b66<\/strong>\uff1a\u7814\u7a76\u65b0\u578b\u6750\u6599\u7684\u7535\u5b50\u7ed3\u6784\u548c\u5149\u5b66\u6027\u8d28\u3002<\/li>\n\n\n\n<li><strong class=\"\">\u836f\u7269\u8bbe\u8ba1<\/strong>\uff1a\u6a21\u62df\u836f\u7269\u5206\u5b50\u4e0e\u751f\u7269\u9776\u70b9\u7684\u76f8\u4e92\u4f5c\u7528\u3002<\/li>\n\n\n\n<li><strong class=\"\">\u5149\u5316\u5b66\u4e0e\u5149\u8c31\u5b66<\/strong>\uff1a\u5206\u6790\u5206\u5b50\u7684\u6fc0\u53d1\u6001\u548c\u5149\u8c31\u7279\u6027\u3002<\/li>\n\n\n\n<li><strong class=\"\">\u80fd\u6e90\u5316\u5b66<\/strong>\uff1a\u63a2\u7d22\u65b0\u80fd\u6e90\u6750\u6599\u7684\u7535\u5b50\u6027\u8d28\u548c\u53cd\u5e94\u673a\u5236\u3002<\/li>\n\n\n\n<li><strong>\u73af\u5883\u79d1\u5b66<\/strong>\uff1a\u7814\u7a76\u6c61\u67d3\u7269\u7684\u964d\u89e3\u8fc7\u7a0b\u548c\u73af\u5883\u5316\u5b66\u53cd\u5e94\u3002<\/li>\n<\/ul>\n\n\n\n<hr class=\"wp-block-separator has-alpha-channel-opacity\"\/>\n\n\n\n<h2 class=\"wp-block-heading\">\ud83c\udfaf \u603b\u7ed3<\/h2>\n\n\n\n<p>Q-Chem 6.2 \u7684\u53d1\u5e03\u548c Q-Cloud \u7684\u63a8\u51fa\uff0c\u4e3a\u91cf\u5b50\u5316\u5b66\u7814\u7a76\u5e26\u6765\u4e86\u65b0\u7684\u673a\u9047\u3002\u5f3a\u5927\u7684\u529f\u80fd\u5347\u7ea7\u548c\u4e91\u8ba1\u7b97\u7684\u4fbf\u5229\u6027\uff0c\u4f7f\u5f97\u79d1\u7814\u4eba\u5458\u53ef\u4ee5\u66f4\u52a0\u9ad8\u6548\u5730\u5f00\u5c55\u5de5\u4f5c\u3002\u5982\u679c\u4f60\u5bf9 Q-Chem 6.2 \u6216 Q-Cloud \u611f\u5174\u8da3\uff0c\u4e0d\u59a8\u8bbf\u95ee <a target=\"_blank\" href=\"https:\/\/www.q-chem.com\/\" rel=\"noreferrer noopener\" class=\"\">Q-Chem \u5b98\u65b9\u7f51\u7ad9<\/a>\uff0c\u4e86\u89e3\u66f4\u591a\u8be6\u60c5\u5e76\u7533\u8bf7\u8bd5\u7528\u3002<\/p>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u5728\u91cf\u5b50\u5316\u5b66\u9886\u57df\uff0c\u8ba1\u7b97\u8f6f\u4ef6\u4e00\u76f4\u662f\u63a8&#46;&#46;&#46;<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[7],"tags":[],"class_list":["post-1611","post","type-post","status-publish","format-standard","hentry","category-basicknow"],"_links":{"self":[{"href":"https:\/\/cabit.top\/index.php?rest_route=\/wp\/v2\/posts\/1611","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/cabit.top\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/cabit.top\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/cabit.top\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/cabit.top\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1611"}],"version-history":[{"count":1,"href":"https:\/\/cabit.top\/index.php?rest_route=\/wp\/v2\/posts\/1611\/revisions"}],"predecessor-version":[{"id":1615,"href":"https:\/\/cabit.top\/index.php?rest_route=\/wp\/v2\/posts\/1611\/revisions\/1615"}],"wp:attachment":[{"href":"https:\/\/cabit.top\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1611"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/cabit.top\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1611"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/cabit.top\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1611"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}