{"id":598,"date":"2023-02-24T02:22:31","date_gmt":"2023-02-23T18:22:31","guid":{"rendered":"https:\/\/www.homechemer.com\/?p=598"},"modified":"2024-01-19T15:09:02","modified_gmt":"2024-01-19T07:09:02","slug":"xmecp%ef%bc%9a%e5%a4%9a%e5%b0%ba%e5%ba%a6%e5%9c%86%e9%94%a5%e4%ba%a4%e5%8f%89%e6%90%9c%e7%b4%a2%e8%89%ba%e6%9c%af","status":"publish","type":"post","link":"https:\/\/www.homechemer.com\/workshop\/xmecp","title":{"rendered":"XMECP\uff1a\u591a\u5c3a\u5ea6\u5706\u9525\u4ea4\u53c9\u641c\u7d22\u827a\u672f"},"content":{"rendered":"\n

XMECP\uff1a\u591a\u5c3a\u5ea6\u5706\u9525\u4ea4\u53c9\u641c\u7d22\u827a\u672f<\/strong>
XMECP: Reaching State-of-Art in Multi-Scale MECP\/MECI Optimization<\/strong><\/p>\n\n\n\n

Jiawei Xu
Released: 2023-02-19 \/ Updated: 2023-02-19
\u672c\u6587\u7981\u6b62\u8f6c\u8f7d \/ Reprint of This Article Prohibited<\/p>\n\n\n\n

\u5728\u7b14\u8005\u8fd1\u51e0\u5e74\u7684\u5de5\u4f5c\u4e2d\u65f6\u5e38\u9047\u5230\u5706\u9525\u4ea4\u53c9\u3002\u5bf9\u4e8e\u5206\u5b50\u4f53\u7cfb\u7684\u5706\u9525\u4ea4\u53c9\u4f18\u5316\u95ee\u9898\uff0c\u73b0\u6709\u7684\u7a0b\u5e8f\u52c9\u5f3a\u80fd\u591f\u6ee1\u8db3\u9700\u6c42\uff0c\u4f46\u5bf9\u4e8e\u86cb\u767d\u8d28\u6216\u6750\u6599\u4f53\u7cfb\u7b49\u7f3a\u5c11\u53ef\u7528\u7684\u7a0b\u5e8f\u3002\u53bb\u5e74\u5e74\u5e95\u81f3\u4eca\uff0c\u7b14\u8005\u9488\u5bf9\u8fd9\u4e00\u95ee\u9898\u5f00\u53d1\u4e86XMECP\u7a0b\u5e8f\uff0c\u4ee5\u6ee1\u8db3\u5bf9\u5404\u79cd\u5c3a\u5ea6\u5706\u9525\u4ea4\u53c9\u8ba1\u7b97\u7684\u9700\u6c42\uff0c\u7ecf\u8fc7\u5927\u91cf\u6d4b\u8bd5\uff0c\u6211\u4eec\u8ba4\u4e3a\u7a0b\u5e8f\u5df2\u7ecf\u80fd\u591f\u6ee1\u8db3\u7edd\u5927\u591a\u6570\u7814\u7a76\u8005\u7684\u65e5\u5e38\u9700\u6c42\u3002\u65e5\u524d\u76f8\u5173\u6587\u7ae0\u5df2\u7ecf\u53d1\u8868\u4e8e……\uff0c\u6587\u4e2d\u5305\u542b\u4e86\u5927\u91cf\u7a0b\u5e8f\u5e94\u7528\u8303\u4f8b\uff0c\u5373\u4f7f\u662f\u7814\u7a76\u4e0d\u6d89\u53ca\u5706\u9525\u4ea4\u53c9\u7684\u5de5\u4f5c\u8005\uff0c\u770b\u4e86\u8be5\u6587\u7684\u5b9e\u4f8b\u540e\u4e5f\u4e00\u5b9a\u80fd\u6709\u6240\u6536\u83b7\u3002\u5bf9\u4e8e\u6709\u8fd9\u65b9\u9762\u9700\u6c42\u7684\u5de5\u4f5c\u8005\uff0c\u6b22\u8fce\u4e0b\u8f7dXMECP\u4f7f\u7528\u3002\u5982\u679c\u5728\u7814\u7a76\u5de5\u4f5c\u4e2d\u4f7f\u7528\u4e86XMECP\u4f18\u5316\u4ea4\u53c9\u70b9\u6216\u6781\u5c0f\u70b9\u3001\u8fc7\u6e21\u6001\u7b49\uff0c\u8bf7\u5728\u6587\u7ae0\u6b63\u6587\u4e2d\u6070\u5f53\u5f15\u7528XMECP\u7a0b\u5e8f\uff0c\u5982\uff1aJiawei Xu, XMECP, https:\/\/www.github.com\/kalinitejxu\/xmecp\u3002<\/p>\n\n\n\n

\u672c\u6587\u5c06\u62e3\u9009\u4e00\u4e9b\u6709\u610f\u4e49\u7684\u5b9e\u4f8b\u6765\u8bb2\u89e3XMECP\u7a0b\u5e8f\u7684\u4f7f\u7528\u65b9\u6cd5\u548c\u6280\u5de7\u3002\u7279\u522b\u8981\u5f3a\u8c03\u7684\u662f\uff0c\u7b14\u8005\u5bf9\u4e8e\u5f88\u591a\u7a0b\u5e8f\u6216\u65b9\u6cd5\u91c7\u7528\u4e00\u4e9b\u975e\u5e38\u7b80\u5355\u7684\u4f8b\u5b50\u8bf4\u660e\u53ef\u884c\u6027\u7684\u884c\u4e3a\u611f\u5230\u975e\u5e38\u9119\u89c6\uff0c\u539f\u56e0\u662f\u975e\u5e38\u7b80\u5355\u7684\u4f8b\u5b50\u5b8c\u5168\u65e0\u6cd5\u4f53\u73b0\u65b9\u6cd5\u7684\u666e\u9002\u6027\uff0c\u4e00\u822c\u4e5f\u6ca1\u4ec0\u4e48\u5b9e\u9645\u610f\u4e49\u3002\u5f88\u591a\u7a0b\u5e8f\u6216\u65b9\u6cd5\u4ec5\u7528\u4e00\u4e9b\u53ea\u6709\u51e0\u4e2a\u539f\u5b50\u7684\u5c0f\u5206\u5b50\u505a\u6d4b\u8bd5\uff0c\u5b9e\u9645\u4e00\u4f7f\u7528\u53d1\u73b0\u5bf9\u4e8e\u7a0d\u5927\u4e9b\u7684\u4f53\u7cfb\u5b8c\u5168\u6ca1\u6cd5\u7528\uff0c\u8981\u4e48\u8017\u65f6\u826f\u4e45\uff0c\u8981\u4e48\u5b8c\u5168\u8dd1\u4e0d\u4e86\uff0c\u8868\u73b0\u5730\u4e5f\u5f88\u5dee\u52b2\uff0c\u8fd9\u662f\u975e\u5e38\u4e0d\u52a1\u5b9e\u7684\u7814\u7a76\u98ce\u683c\uff0c\u8131\u79bb\u4e86\u5e7f\u5927\u7fa4\u4f17\u5bf9\u7a0b\u5e8f\u7684\u5b9e\u9645\u9700\u6c42\u3002\u56e0\u6b64XMECP\u6240\u5c55\u73b0\u7684\u4f8b\u5b50\u8986\u76d6\u4e86\u5404\u79cd\u5e38\u89c1\u7684\u4f53\u7cfb\uff0c\u7b14\u8005\u6709\u4fe1\u5fc3\u8ba4\u4e3a\uff0c\u5728\u4f7f\u7528\u6070\u5f53\u7684\u524d\u63d0\u4e0b\uff0c\u82e5\u6709XMECP\u4ecd\u65e0\u6cd5\u5904\u7406\u7684\u4f53\u7cfb\uff0c\u76ee\u524d\u4e00\u5b9a\u4e5f\u6ca1\u6709\u516c\u5f00\u7684\u7a0b\u5e8f\u53ef\u4ee5\u5904\u7406\u4e86\u3002\u800c\u4e14XMECP\u529b\u6c42\u7075\u6d3b\u548c\u65b9\u4fbf\uff0c\u5b8c\u5168\u4e0d\u9700\u8981\u4efb\u4f55\u9644\u52a0\u95e8\u69db\uff0c\u638c\u63e1\u57fa\u672c\u7684\u8ba1\u7b97\u5316\u5b66\u77e5\u8bc6\u7684\u4eba\u5c31\u53ef\u4ee5\u975e\u5e38\u8f7b\u677e\u5730\u4e0b\u8f7d\u5373\u7528\u3002\u5bf9\u4e8e\u9ad8\u7ea7\u73a9\u5bb6\uff0c\u8fd8\u53ef\u4ee5\u5f88\u65b9\u4fbf\u5730\u65b0\u589e\u5bf9\u5404\u79cd\u7a0b\u5e8f\u7684\u63a5\u53e3\u3002<\/p>\n\n\n\n

1. \u7a0b\u5e8f\u8fd0\u884c\u4e0e\u8f93\u5165\u6587\u4ef6<\/strong><\/p>\n\n\n\n

XMECP\u7a0b\u5e8f\u5b8c\u5168\u7531Python\u5199\u6210\uff0c\u56e0\u6b64\u673a\u5b50\u4e0a\u5fc5\u987b\u6709Python3\u53caNumPy\u5e93\u3002\u9664\u6b64\u4ee5\u5916\uff0c\u5bf9\u4e8e\u9700\u8981\u4f7f\u7528\u5185\u5750\u6807\u76f8\u5173\u529f\u80fd\u7684\u7528\u6237\uff0c\u5c24\u5176\u662f\u6d89\u53ca\u9700\u8981\u6c42Wilson’s B matrix\u7684\u6b65\u9aa4\uff0c\u8fd8\u9700\u8981\u989d\u5916\u5b89\u88c5Tensorflow\u5e93\u3002\u5b89\u88c5\u65b9\u6cd5\u53c2\u89c1\u76f8\u5173\u5e93\u7684\u5b98\u65b9\u7f51\u7ad9\u3002XMECP\u7a0b\u5e8f\u901a\u8fc7\u4ee5\u4e0b\u547d\u4ee4\u8fd0\u884c\uff1a<\/p>\n\n\n\n

python -u xmecp.py mol.inp mol.xyz > mol.out<\/code><\/pre>\n\n\n\n
\u5176\u4e2dmol.inp\u5305\u542b\u4e86\u8ba1\u7b97\u4efb\u52a1\u7684\u6709\u5173\u8bbe\u5b9a\u548c\u63a7\u5236\u53c2\u6570\uff0cmol.xyz\u5305\u542b\u5206\u5b50\u5750\u6807\uff0c\u4e3a\u6807\u51c6\u7684.xyz\u683c\u5f0f\u3002\u9009\u9879-u\u5219\u4f1a\u5c06\u7a0b\u5e8f\u7684\u8f93\u51fa\u5b9e\u65f6\u5199\u5165\u8f93\u51fa\u6587\u4ef6mol.out\uff0c\u5426\u5219\u4ec5\u5728\u4efb\u52a1\u7ed3\u675f\u540e\u4e00\u6b21\u6027\u5199\u5165\u8f93\u51fa\u6587\u4ef6\uff0c\u4e0d\u4fbf\u4e8e\u76d1\u63a7\u4efb\u52a1\u60c5\u51b5\u3002\u5bf9\u4e8eQM\/MM\u8ba1\u7b97\uff0c\u8fd8\u9700\u8981\u6839\u636e\u5b9e\u9645\u60c5\u51b5\u989d\u5916\u63d0\u4f9b\u76f8\u5173\u53c2\u6570\u6587\u4ef6\uff0c\u76ee\u524dQM\/MM\u8ba1\u7b97\u4ec5\u652f\u6301Tcl-ChemShell\u63a5\u53e3\u4f7f\u7528AMBER\u53c2\u6570(.prmtop)\u7684\u60c5\u51b5\uff0c\u5176\u4ed6\u7684\u60c5\u51b5\u53ef\u80fd\u9700\u8981\u4fee\u6539\u6e90\u4ee3\u7801\u6216\u65b0\u589e\u63a5\u53e3\uff0c\u4e5f\u53ef\u80fd\u4e0d\u9700\u8981\u3002<\/p>\n\n\n\n
1.1 \u5173\u952e\u8bcd\u8f93\u5165<\/strong>
XMECP\u7684\u5173\u952e\u8bcd\u90e8\u5206\u91c7\u7528\u7c7b\u4f3cORCA\u8f93\u5165\u6587\u4ef6\u7684\u5199\u6cd5\uff0c\u5bf9\u5173\u952e\u8bcd\u8fdb\u884c\u5206\u5757\uff0c\u4ee5\u201c#section\u201d\u548c\u201c#end\u201d\u4f5c\u4e3a\u5757\u8d77\u59cb\u548c\u5757\u7ec8\u6b62\u7684\u6807\u5fd7\u3002\u4e00\u4e2a\u7b80\u5355\u7684MECP\u4f18\u5316\u4efb\u52a1\u7684\u8f93\u5165\u6587\u4ef6\u5982\u4e0b\uff1a<\/p>\n\n\n\n
#JobType MECP_Harvey QM\n#Section Control\n    JobName Mol-MECP\n    SysName Mol\n    NProc 32\n#End\n#Section QM\n    QM_Charge    0\n    QM_Mult      1\n    QM_Software  ORCA\n    QM_Path      \/home\/jwxu\/programs\/orca_5_0_3\/orca\n#End\n#Section MECP\n    State1  1  0  (default)\n    State2  3  1  (default)\n#End\n#Section Opt\n    MaxStep   0.10   (default)\n    MaxCycle  128    (default)\n    Method    GDIIS  (default)\n#End\n#Section Template\n    QM_Template  qm.tpl  (default)\n#End<\/code><\/pre>\n\n\n\n
\u6240\u6709\u5173\u952e\u8bcd\u5747\u4e0d\u533a\u5206\u5927\u5c0f\u5199\uff0c\u9664#JobType\u5fc5\u987b\u5728\u7b2c\u4e00\u884c\u5916\uff0c\u5404\u5757\u7684\u5148\u540e\u987a\u5e8f\u4e5f\u6ca1\u6709\u8981\u6c42\uff0c\u4e5f\u53ef\u4ee5\u7701\u7565\u4e0d\u9700\u8981\u7684\u5757\u3002\u4e8b\u5b9e\u4e0a\u6240\u6709\u5173\u952e\u8bcd\u90fd\u6709\u5176\u9ed8\u8ba4\u503c\uff0c\u4f8b\u5982\u4ee5\u4e0a\u6ce8\u660e\u4e86default\u7684\u5173\u952e\u8bcd\u4e00\u822c\u90fd\u53ef\u4ee5\u7701\u7565\uff0c\u5177\u4f53\u53ef\u4ee5\u5728inp_proc.py\u4e2d\u67e5\u8be2\uff0c\u4e5f\u53ef\u4ee5\u6839\u636e\u5b9e\u9645\u60c5\u51b5\u4fee\u6539\u3002\u4f8b\u5982QM_Path\u4ec5\u5728\u4f7f\u7528ORCA\u4f5c\u4e3aQM\u8f6f\u4ef6\u65f6\u9700\u8981\uff0c\u56e0\u6b64\u53ef\u4ee5\u5728inp_proc.py\u4e2d\u4fee\u6539\u4e3a\u673a\u5b50\u4e0a\u5b9e\u9645ORCA\u53ef\u6267\u884c\u6587\u4ef6\u7684\u6240\u5728\u8def\u5f84\uff0c\u4ee5\u540e\u4fbf\u65e0\u9700\u518d\u5199\u8fdb\u8f93\u5165\u6587\u4ef6\u4e2d\u3002\u4e0b\u9762\u6211\u4eec\u7b80\u8981\u4ecb\u7ecd\u4ee5\u4e0a\u5173\u952e\u8bcd\u7684\u542b\u4e49\uff0c\u66f4\u591a\u9009\u9879\u5c06\u5728\u540e\u7eed\u7684\u5b9e\u4f8b\u4e2d\u4ecb\u7ecd\u3002
1.1.1 #JobType<\/em>
\u63a5\u53d7\u4e24\u4e2a\u5173\u952e\u8bcd\uff0c\u5206\u522b\u6307\u5b9a\u8ba1\u7b97\u7c7b\u578b\u548c\u5c3a\u5ea6\u3002\u8ba1\u7b97\u7c7b\u578b\u5305\u62ec\uff1aOpt<\/mark>\uff0c\u4f18\u5316\u6781\u5c0f\u70b9\u7ed3\u6784\uff1bTS<\/mark>\uff1a\u4f18\u5316\u8fc7\u6e21\u6001\u7ed3\u6784\uff1bMECP_Harvey<\/mark>\uff0c\u4f7f\u7528Harvey\u7684\u7b97\u6cd5\u4f18\u5316MECP\uff1bMECP_PF<\/mark>\uff0c\u4f7f\u7528penalty function\u65b9\u6cd5\u4f18\u5316MECP\uff1bMECP_BPUPD<\/mark>\uff0c\u4f7f\u7528branching plane updating\u65b9\u6cd5\u4f18\u5316MECP\u3002\u6b64\u5916\u6e90\u4ee3\u7801\u4e2d\u8fd8\u6709\u5c01\u5370\u7684MECP_Harvey_NoEd<\/mark>\uff0c\u8868\u793a\u4f7f\u7528Harvey\u7684\u65b9\u6cd5\uff0c\u4f46\u5e76\u4e0d\u5c06\u4e24\u6001\u80fd\u91cf\u5dee\u4f5c\u4e3a\u4f18\u5316\u6536\u655b\u7684\u6807\u51c6\u4e4b\u4e00\uff0c\u9ad8\u7ea7\u73a9\u5bb6\u53ef\u80fd\u77e5\u9053\u5176\u4f5c\u7528\uff0c\u65b0\u624b\u5219\u4e0d\u5efa\u8bae\u5c1d\u8bd5\uff0c\u4ee5\u9632\u5f97\u5230\u5b8c\u5168\u6ca1\u6709\u610f\u4e49\u7684\u7ed3\u679c\u3002\u8ba1\u7b97\u5c3a\u5ea6\u5305\u62ecQM<\/mark>\u548cQMMM<\/mark>\uff0c\u5bf9\u4e8e\u4f7f\u7528Gaussian\u3001ORCA\u6216Q-Chem\u7b49\u7a0b\u5e8f\u505aONIOM\u65b9\u6cd5\u7684\u60c5\u51b5\uff0c\u6b64\u5904\u4e5f\u5e94\u9009\u7528QM\u3002
\u53e6\u5916\u6709\u4e24\u4e2a\u5f85\u53d1\u5e03\u7684\u529f\u80fd\uff1aMD<\/mark>\uff0c\u52a8\u529b\u5b66\u8ba1\u7b97\uff1bFreq<\/mark>\uff1a\u9891\u7387\u8ba1\u7b97\u3002
1.1.2 #Section Control<\/em>
JobName<\/mark>\u548cSysName<\/mark>\u5206\u522b\u6307\u5b9a\u4efb\u52a1\u540d\u79f0\u548c\u4f53\u7cfb\u540d\u79f0\uff0c\u7528\u4e8e\u4e2d\u95f4\u6587\u4ef6\u548c\u4e34\u65f6\u6587\u4ef6\u7684\u547d\u540d\u3002\u5728\u4f7f\u7528Tcl-ChemShell\u8ba1\u7b97\u65f6\uff0c\u4f1a\u81ea\u52a8\u5c06\u6a21\u677f\u6587\u4ef6\u4e2d\u7684${sysname}\u5b57\u6bb5\u66ff\u6362\u4e3aSysName<\/mark>\u7684\u503c\u3002NProc<\/mark>\u6307\u5b9a\u4efb\u52a1\u53ef\u4f7f\u7528\u7684\u6700\u5927\u6838\u6570\u3002
1.1.3 #Section QM<\/em>
QM_Charge<\/mark>\u548cQM_Mult<\/mark>\u5206\u522b\u6307\u5b9a\u4f53\u7cfb\u7684\u7535\u8377\u548c\u81ea\u65cb\u591a\u91cd\u5ea6\uff0c\u5bf9\u4e8eQM\/MM\u8ba1\u7b97\u5219\u662f\u6307QM\u533a\u57df\u7684\u7535\u8377\u548c\u81ea\u65cb\u591a\u91cd\u5ea6\u3002QM_Software\u6307\u5b9a\u4f7f\u7528\u7684QM\u8f6f\u4ef6\uff0c\u6ce8\u610f\u5728\u4f7f\u7528ORCA\u65f6\u9700\u5c06QM_Path<\/mark>\u6307\u5b9a\u4e3a\u5b9e\u9645ORCA\u53ef\u6267\u884c\u6587\u4ef6\u6240\u5728\u7684\u8def\u5f84\u3002
1.1.4 #Section MECP<\/em>
State1<\/mark>\u548cState2<\/mark>\u5206\u522b\u6307\u5b9a\u5706\u9525\u4ea4\u53c9\u4e24\u6001\u7684\u81ea\u65cb\u591a\u91cd\u5ea6\u548c\u6001\u5e8f\u53f7\uff0c\u5176\u4e2d\u57fa\u6001\u7684\u6001\u5e8f\u53f7\u4e3a0\u3002\u5bf9\u4e8espin-flip TD-DFT\u8ba1\u7b97\uff0c\u5219\u662f\u53c2\u8003\u6001\u7684\u6001\u5e8f\u53f7\u4e3a0\u3002
1.1.5 #Section Opt<\/em>
MaxStep<\/mark>\u6307\u5b9a\u4f18\u5316\u7684\u6b65\u957f\u4e0a\u9650\uff0c\u5355\u4f4d\u4e3aa.u.\u3002MaxCycle<\/mark>\u6307\u5b9a\u4f18\u5316\u7684\u6b65\u6570\u4e0a\u9650\u3002Method<\/mark>\u6307\u5b9a\u4f18\u5316\u65b9\u6cd5\uff0c\u9ed8\u8ba4\u4e3aGDIIS\uff0c\u4e5f\u53ef\u4f7f\u7528BFGS\u6216GEDIIS\u3002
1.1.6 #Section Template<\/em>
QM_Template<\/mark>\u6307\u5b9a\u76f8\u5e94\u91cf\u5316\u8f6f\u4ef6\u7684\u8f93\u5165\u6587\u4ef6\u6a21\u677f\u3002\u4ee5ORCA\u4e3a\u4f8b\uff0c\u4ee5\u4e0b\u662f\u4e00\u4e2aqm.tpl\u7684\u57fa\u672c\u5185\u5bb9\uff0c\u53ef\u6839\u636e\u5b9e\u9645\u9700\u6c42\u4fee\u6539\uff1a<\/p>\n\n\n\n
! B3LYP\/G D3BJ def2-SVP def2\/J RIJCOSX\n%basis\n  NewGTO Fe\n    S   3\n    1  20.5130280  0.2347140\n......\n    G   1\n    1   2.2690000  1.0\n  end\n  NewECP Fe\n    N_core 10\n    lmax f\n    s 2\n     1     20.930000000  253.749588000 2\n     2      9.445000000   37.922845000 2\n......\n    f 1\n     1      1.000000000    0.000000000 2\n  end\n  NewAuxJGTO Fe \"def2\/J\" end\nend\n%scf\n  MaxIter 300\nend\n<\/code><\/pre>\n\n\n\n
\u8bf7\u6ce8\u610f\uff1aXMECP\u4f1a\u81ea\u52a8\u6839\u636e\u5b9e\u9645\u60c5\u51b5\u589e\u51cf\u5173\u952e\u8bcd\uff0c\u56e0\u6b64\u6709\u4e9b\u5173\u952e\u8bcd\u662f\u4e0d\u9700\u8981\u5199\u5230\u6a21\u677f\u6587\u4ef6\u4e2d\u7684\uff0c\u4f8b\u5982%pal nprocs … end\u3001uks\u3001%tddft … end\u3001MOread\u7b49\uff0c\u90fd\u4e0d\u5efa\u8bae\u5199\u5165\u6a21\u677f\uff0c\u4ee5\u9632\u5173\u952e\u8bcd\u51b2\u7a81\u6216\u4efb\u52a1\u65e0\u610f\u4e49\u3002<\/p>\n\n\n\n
2. \u4f7f\u7528\u8303\u4f8b\uff1a\u5206\u5b50\u4f53\u7cfb<\/strong><\/p>\n\n\n\n
<\/p>\n\n\n\n
3. \u4f7f\u7528\u8303\u4f8b\uff1a\u751f\u7269\u4f53\u7cfb<\/strong><\/p>\n\n\n\n
<\/p>\n\n\n\n
4. \u4f7f\u7528\u8303\u4f8b\uff1a\u6750\u6599\u4f53\u7cfb<\/strong><\/p>\n\n\n\n
<\/p>\n\n\n\n
5. \u6269\u5c55\u529f\u80fd<\/strong><\/p>\n\n\n\n
<\/p>\n\n\n\n
<\/p>\n\n\n\n
Acknowledgement<\/strong>
* The author thanks Dr. Jian Hao, PI Minyi Zhang and PI Chunsen Li from Fujian Institute of Research on the Structure of Matter for their help and advice in this work.
* For tests vs. Q-Chem: the author thanks Prof. Haiyan Wei from Nanjing Normal University for providing software. Test jobs were completed by Qiyan Cao during her graduation thesis.
* The author also thanks Dr. Jingxiang Zou from Nanjing University for his help with MOKIT package and multi-reference calculation.<\/p>\n","protected":false},"excerpt":{"rendered":"
XMECP\uff1a\u591a\u5c3a\u5ea6\u5706\u9525\u4ea4\u53c9\u641c\u7d22\u827a\u672fXMECP: R …<\/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":[6,5],"tags":[],"class_list":["post-598","post","type-post","status-publish","format-standard","hentry","category-workshop","category-computchem"],"jetpack_featured_media_url":"","_links":{"self":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/598","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=598"}],"version-history":[{"count":5,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/598\/revisions"}],"predecessor-version":[{"id":1300,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/598\/revisions\/1300"}],"wp:attachment":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=598"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=598"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=598"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}