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<\/p>\n

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<\/p>\n

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<\/p>\n

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\u6b63\u7248\u8f6f\u4ef6\u4e0e\u5168\u573a\u666f\u6280\u672f\u8986\u76d6<\/h3>\n

\u3000\u3000\u5168\u7a0b\u4f7f\u7528 Gaussian\u3001ORCA\u3001ADF\u3001Multiwfn \u5168\u5957\u6b63\u7248\u6388\u6743\u8f6f\u4ef6\uff0c\u89c4\u907f\u8bba\u6587\u6295\u7a3f\u7248\u6743\u98ce\u9669\u4e0e\u4f01\u4e1a\u7814\u53d1\u6570\u636e\u65e0\u6548\u98ce\u9669\u3002\u670d\u52a1\u8986\u76d6\u4ece\u57fa\u7840\u7ed3\u6784\u4f18\u5316\u5230\u8fc7\u6e21\u6001\u641c\u7d22\u3001QM\/MM \u591a\u5c3a\u5ea6\u8ba1\u7b97\u7684\u5168\u54c1\u7c7b\u91cf\u5316\u573a\u666f\uff0c\u9002\u914d\u6709\u673a\u3001\u50ac\u5316\u3001\u5149\u7535\u3001\u751f\u7269\u533b\u836f\u3001\u73af\u5883\u6750\u6599\u7b49\u5404\u7c7b\u4f53\u7cfb\u3002<\/p>\n

\u8d85\u7b97\u96c6\u7fa4\u7b97\u529b\u4fdd\u969c<\/h3>\n

\u3000\u3000\u4f9d\u6258\u9ad8\u6027\u80fd CPU\u3001GPU \u8d85\u7b97\u96c6\u7fa4\uff0c\u89e3\u51b3\u4e2a\u4eba\u8bbe\u5907\u7b97\u529b\u4e0d\u8db3\u3001\u8ba1\u7b97\u3001\u8fd0\u7b97\u5468\u671f\u957f\u7684\u75db\u70b9\uff0c\u9488\u5bf9\u9ad8\u901a\u91cf\u7b5b\u9009\u3001\u6fc0\u53d1\u6001\u9ad8\u7cbe\u5ea6\u8fd0\u7b97\u7b49\u4efb\u52a1\u5b9e\u73b0\u9ad8\u6548\u5e76\u884c\u8ba1\u7b97\uff0c\u4ea4\u4ed8\u6548\u7387\u660e\u663e\u9ad8\u4e8e\u4f20\u7edf\u672c\u5730\u8ba1\u7b97\u65b9\u5f0f\u3002<\/p>\n

\u7855\u535a\u4e13\u4e1a\u56e2\u961f\u6280\u672f\u653b\u575a<\/h3>\n

\u3000\u3000\u56e2\u961f\u6df1\u8015\u5206\u5b50\u6a21\u62df\u9886\u57df\uff0c\u7cbe\u901a\u6cdb\u51fd\u3001\u57fa\u7ec4\u3001\u6eb6\u5242\u5316\u6a21\u578b\u9009\u578b\uff0c\u53ef\u7cbe\u51c6\u89e3\u51b3\u8fc7\u6e21\u6001\u96be\u6536\u655b\u3001\u80fd\u7ea7\u504f\u5dee\u3001\u5149\u8c31\u62df\u5408\u4e0d\u51c6\u7b49\u884c\u4e1a\u5e38\u89c1\u96be\u9898\uff0c\u80fd\u591f\u627f\u63a5\u666e\u901a\u56e2\u961f\u96be\u4ee5\u5b8c\u6210\u7684\u590d\u6742\u79d1\u7814\u4e0e\u5de5\u4e1a\u7814\u53d1\u9879\u76ee\u3002<\/p>\n

\u6807\u51c6\u5316\u4ea4\u4ed8\u4e0e\u5408\u89c4\u4fdd\u5bc6<\/h3>\n

\u3000\u3000\u63d0\u4f9b\u539f\u59cb\u8ba1\u7b97\u6587\u4ef6\u3001\u6570\u636e\u8868\u683c\u3001\u9ad8\u6e05\u56fe\u8c31\u3001\u5206\u6790\u62a5\u544a\u7684\u5168\u5957\u4ea4\u4ed8\uff0c\u914d\u5957\u8bba\u6587\u5199\u4f5c\u6307\u5bfc\u4e0e\u5ba1\u7a3f\u610f\u89c1\u56de\u590d\u652f\u6491\u3002\u670d\u52a1\u5168\u7a0b\u5408\u89c4\u53ef\u63a7\uff0c\u4ec5\u63d0\u4f9b\u7406\u8bba\u6a21\u62df\u9884\u6d4b\uff0c\u4e0d\u7be1\u6539\u6570\u636e\uff0c\u53ef\u6309\u9700\u7b7e\u8ba2\u4fdd\u5bc6\u534f\u8bae\uff0c\u5145\u5206\u4fdd\u969c\u79d1\u7814\u6570\u636e\u4e0e\u4f01\u4e1a\u7814\u53d1\u6210\u679c\u5b89\u5168\u3002\u4f5c\u4e3a\u91cd\u5e86\u672c\u571f\u4f01\u4e1a\uff0c\u8fd8\u652f\u6301\u7ebf\u4e0b\u5bf9\u63a5\u9700\u6c42\uff0c\u6c9f\u901a\u54cd\u5e94\u9ad8\u6548\u3002<\/p>\n

\u5168\u6d41\u7a0b\u6807\u51c6\u5316\u670d\u52a1\uff0c\u5408\u4f5c\u6e05\u6670\u7701\u5fc3<\/h2>\n

\u3000\u3000\u6167\u7b97\u5b66\u672f\u5efa\u7acb\u4e86\u89c4\u8303\u7684\u670d\u52a1\u6d41\u7a0b\uff0c\u8ba9\u5ba2\u6237\u6bcf\u4e00\u73af\u8282\u90fd\u6709\u4fdd\u969c\uff1a<\/p>\n

    \n
  1. \u9700\u6c42\u5206\u6790\u4f1a<\/strong>\uff1a\u4e13\u4e1a\u7855\u535a\u56e2\u961f\u4e0e\u5ba2\u6237\u6df1\u5165\u6c9f\u901a\uff0c\u51c6\u786e\u3001\u5b8c\u6574\u83b7\u53d6\u8ba1\u7b97\u9700\u6c42;<\/li>\n
  2. \u9879\u76ee\u8bc4\u4f30<\/strong>\uff1a\u6309\u6807\u51c6\u6d41\u7a0b\u5bf9\u9879\u76ee\u4ef7\u683c\u4e0e\u5468\u671f\u8fdb\u884c\u51c6\u786e\u8bc4\u4f30;<\/li>\n
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  5. \u9636\u6bb5\u5ba1\u67e5<\/strong>\uff1a\u591a\u4e13\u4e1a\u878d\u5408\u9879\u76ee\u5206\u4e13\u4e1a\u8fdb\u884c\u8bc4\u4f30\u5ba1\u67e5;<\/li>\n
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  8. \u552e\u540e\u670d\u52a1<\/strong>\uff1a7\u00d724 \u5c0f\u65f6\u5728\u7ebf\u54cd\u5e94\u5ba2\u6237\u9700\u6c42\u5e76\u63d0\u4f9b\u7b54\u7591\u3002<\/li>\n<\/ol>\n

    \u4e13\u4e1a\u53ef\u9760\uff0c\u503c\u5f97\u9009\u62e9<\/h2>\n

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