{"id":1741,"date":"2025-12-09T10:38:55","date_gmt":"2025-12-09T02:38:55","guid":{"rendered":"https:\/\/cabit.top\/?p=1741"},"modified":"2025-12-09T10:39:17","modified_gmt":"2025-12-09T02:39:17","slug":"whatsnew-q-chem-6-4%ef%bc%81","status":"publish","type":"post","link":"https:\/\/cabit.top\/?p=1741","title":{"rendered":"\u4ecb\u7ecd Q-Chem 6.4\uff01"},"content":{"rendered":"<div class=\"wp-block-image\">\n<figure class=\"aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"150\" src=\"https:\/\/cabit.top\/wp-content\/uploads\/2025\/12\/qchem.png\" alt=\"\" class=\"wp-image-1742\" srcset=\"https:\/\/cabit.top\/wp-content\/uploads\/2025\/12\/qchem.png 700w, https:\/\/cabit.top\/wp-content\/uploads\/2025\/12\/qchem-300x64.png 300w, https:\/\/cabit.top\/wp-content\/uploads\/2025\/12\/qchem-670x144.png 670w\" sizes=\"auto, (max-width: 700px) 100vw, 700px\" \/><\/figure>\n<\/div>\n\n\n<p><\/p>\n\n\n\n<p><strong>Q-Chem \u5f88\u9ad8\u5174\u63a8\u51fa\u6211\u4eec\u7684\u6700\u65b0\u7248\u672c Q-Chem 6.4\uff01<\/strong><\/p>\n\n\n\n<p>\u4eca\u5929\u5347\u7ea7\uff0c\u4eab\u53d7\u6539\u8fdb\u7684\u6027\u80fd\u548c\u53ef\u7528\u6027\uff0c\u4ee5\u53ca\u7528\u4e8e\u7814\u7a76\u5316\u5b66\u548c\u5149\u8c31\u5b66\u7684\u65b0\u5de5\u5177\u3002\u90e8\u7f72\u5927\u89c4\u6a21\u8ba1\u7b97\u548c\u5de5\u4f5c\u6d41\uff0c\u66f4\u5feb\u5730\u83b7\u5f97\u51c6\u786e\u7ed3\u679c\uff0c\u5e76\u5c06\u7814\u7a76\u8303\u56f4\u6269\u5c55\u5230\u4ee4\u4eba\u5174\u594b\u7684\u65b0\u7814\u7a76\u95ee\u9898\u3002<\/p>\n\n\n\n<p><strong>Q-Chem 6.4 \u7248\u672c\u4e2d\u7684\u65b0\u529f\u80fd\u5305\u62ec\uff1a<\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\u7528\u4e8e ROCIS\u3001XCIS \u548c QROCIS \u7684\u6838\u4ef7\u5206\u79bb\uff08CVS\uff09\u65b9\u6848\uff0c\u7528\u4e8e\u8ba1\u7b97\u5f00\u58f3\u4f53\u7cfb\u7684\u51c6\u786e\u6838\u7ea7\u5149\u8c31\uff08Avik Ojha\uff0cJohn Herbert\uff09<\/li>\n\n\n\n<li>\u65b0\u7684 \u0394SCF \u9a71\u52a8\u7a0b\u5e8f\u4e3a\u8fd0\u884c \u0394SCF \u8ba1\u7b97\u63d0\u4f9b\u4e86\u7b80\u5316\u4e14\u7b80\u5355\u7684\u754c\u9762\uff0c\u5e76\u4e3a\u7ed3\u679c\u5206\u6790\u63d0\u4f9b\u4e86\u6709\u7528\u7684\u5de5\u5177\uff08Juanes Arias Martinez\uff09<\/li>\n\n\n\n<li>\u6df7\u5408\u53c2\u8003 SF-DFT\uff08MR-SF-DFT\uff09\u80fd\u91cf\u63d0\u9ad8\u4e86\u7cbe\u5ea6\uff0c\u5e76\u89e3\u51b3\u4e86\u539f\u59cb SF-TD-DFT \u4e2d\u7684\u81ea\u65cb\u6c61\u67d3\u95ee\u9898\uff08Arnab Chakraborty\uff0cZheng Pei\uff0cYihan Shao\uff0cAnna Krylov\uff09<\/li>\n\n\n\n<li>\u8fed\u4ee3 CC-in-DFT \u5d4c\u5165\u4ee5\u8f83\u4f4e\u6210\u672c\u51c6\u786e\u9884\u6d4b\u5c5e\u6027\uff08Anthuan Ferino P\u00e9rez\uff0cThomas Jagau\uff09<\/li>\n\n\n\n<li>\u901a\u8fc7\u4e24\u6b65 Cholesky \u5206\u89e3\u5b9e\u73b0\u66f4\u5feb\u7684 CC\/EOM-CC \u80fd\u91cf\u548c\u68af\u5ea6\u8ba1\u7b97\uff08Tingting Zhao\uff0cAnna Krylov\uff09<\/li>\n\n\n\n<li>\u968f\u673a RI-CC2 \u5206\u6790\u68af\u5ea6\u548c\u5bfc\u6570\u8026\u5408\u4f7f CC2 \u6fc0\u53d1\u6001\u8ba1\u7b97\u80fd\u591f\u5e94\u7528\u4e8e\u66f4\u5927\u4f53\u7cfb\uff08Chongxiao Zhao\uff0cWenjie Dou\uff0cChenyang Li\uff0cJoonho Lee\uff0cQi Ou\uff09<\/li>\n\n\n\n<li>PBEh-3c \u548c HF-3c \u534a\u6570\u503c\u5206\u6790\u9891\u7387\u63d0\u4f9b\u826f\u597d\u7684\u7cbe\u5ea6\u548c\u53ef\u6269\u5c55\u6027\uff08\u7c7b\u4f3c\u4e8e\u5206\u6790 Hessian \u77e9\u9635\uff09\uff1bHF-3c \u7279\u522b\u9002\u5408\u9ad8\u6548\u7684\u51e0\u4f55\u4f18\u5316\uff08Avik Ojha\uff0cJohn Herbert\uff09<\/li>\n<\/ul>\n\n\n\n<p><br>\u2026\u2026\u8fd8\u6709\u66f4\u591a\uff01\u70b9\u51fb<a href=\"https:\/\/click-378887.icptrack.com\/icp\/relay.php?r=97478213&amp;msgid=1374182&amp;act=ED1F&amp;c=378887&amp;pid=8137297&amp;destination=https%3A%2F%2Fwww.q-chem.com%2Fexplore%2Fqc64%2F&amp;cf=153153&amp;v=cc66c4500263460dcb0a6530bfd2f3addf29c90ba67accb6999b89ed24729566\" target=\"_blank\" rel=\"noreferrer noopener\">\u6b64\u5904<\/a>\u4e86\u89e3\u6211\u4eec\u7a81\u51fa\u529f\u80fd\u7684\u66f4\u591a\u4fe1\u606f\uff08\u5305\u62ec\u5f00\u53d1\u8005\u7684\u51fa\u7248\u7269\u548c\u9884\u5370\u672c\uff09\uff0c\u6216\u8005\u5728<a href=\"https:\/\/click-378887.icptrack.com\/icp\/relay.php?r=97478213&amp;msgid=1374182&amp;act=ED1F&amp;c=378887&amp;pid=8137297&amp;destination=https%3A%2F%2Fwww.q-chem.com%2Fsupport%2Freleaselog64%2F&amp;cf=153153&amp;v=a67cd3532f43ae8a2a3b602d00d8c0a65617ee2a7e02e5664f6eef4ff3843b8b\" target=\"_blank\" rel=\"noreferrer noopener\">\u6b64\u5904<\/a>\u67e5\u770b\u5b8c\u6574\u7684\u53d8\u66f4\u65e5\u5fd7\uff0c\u4ee5\u83b7\u53d6\u65b0\u529f\u80fd\u3001\u9519\u8bef\u4fee\u590d\u548c\u6539\u8fdb\u7684\u5b8c\u6574\u5217\u8868\u3002<\/p>\n\n\n\n<p>\u60f3\u8bd5\u7528 Q-Chem 6.4 \u5417\uff1f\u5e0c\u671b\u5229\u7528\u6211\u4eec\u514d\u8d39\u7684\u4e24\u4e2a\u6708\u5168\u529f\u80fd\u8bd5\u7528\u8bb8\u53ef\u7684\u5ba2\u6237\u53ef\u4ee5\u5728<a href=\"https:\/\/click-378887.icptrack.com\/icp\/relay.php?r=97478213&amp;msgid=1374182&amp;act=ED1F&amp;c=378887&amp;pid=8137297&amp;destination=https%3A%2F%2Fwww.q-chem.com%2Ftry%2Fic&amp;cf=153153&amp;v=c122f6c4a4b2e22246159c8e37133018bc892f47bb9b411e0ab225f93f5eef24\" target=\"_blank\" rel=\"noreferrer noopener\">\u6b64\u5904<\/a>\u7533\u8bf7\u514d\u8d39\u6f14\u793a\u3002<\/p>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Q-Chem \u5f88\u9ad8\u5174\u63a8\u51fa\u6211\u4eec\u7684\u6700&#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":[5],"tags":[],"class_list":["post-1741","post","type-post","status-publish","format-standard","hentry","category-news"],"_links":{"self":[{"href":"https:\/\/cabit.top\/index.php?rest_route=\/wp\/v2\/posts\/1741","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=1741"}],"version-history":[{"count":1,"href":"https:\/\/cabit.top\/index.php?rest_route=\/wp\/v2\/posts\/1741\/revisions"}],"predecessor-version":[{"id":1743,"href":"https:\/\/cabit.top\/index.php?rest_route=\/wp\/v2\/posts\/1741\/revisions\/1743"}],"wp:attachment":[{"href":"https:\/\/cabit.top\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1741"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/cabit.top\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1741"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/cabit.top\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1741"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}