{"id":7094,"date":"2022-06-30T15:21:48","date_gmt":"2022-06-30T07:21:48","guid":{"rendered":"https:\/\/qt.ntu.edu.tw\/qoa\/?p=7094"},"modified":"2022-10-17T11:49:51","modified_gmt":"2022-10-17T03:49:51","slug":"202206-qt-gaussian","status":"publish","type":"post","link":"https:\/\/qt.ntu.edu.tw\/qoa\/202206-qt-gaussian\/","title":{"rendered":"2022\u81fa\u5927\u8a08\u8cc7\u4e2d\u5fc3\u6691\u671f\u8a08\u7b97\u5316\u5b78\u8ab2\u7a0b"},"content":{"rendered":"\n

\u81fa\u7063\u5927\u5b78\u8a08\u8cc7\u4e2d\u5fc3\u958b\u8a2d2022\u6691\u671f\u8a08\u7b97\u5316\u5b78\u8ab2\u7a0b: \u300c\u91cf\u5b50\u5316\u5b78\u8a08\u7b97\u8edf\u9ad4 Gaussian \u7c21\u4ecb\u8207\u5be6\u52d9\u61c9\u7528\u300d\u3002<\/p>\n\n\n\n

\u8ab2\u7a0b\u8cc7\u8a0a<\/h3>\n\n\n\n

\u6388\u8ab2\u6559\u5e2b\uff1a\u912d\u539f\u5fe0\u6559\u6388\u3001\u5f35\u921e\u667a\u6559\u6388
\u4e0a\u8ab2\u65e5\u671f\uff1a2022\/08\/29\uff5e2022\/08\/31(\u6d3b\u52d5\u7d50\u675f)
\u4e0a\u8ab2\u6642\u9593\uff1a09:10~12:00\u300113:20~16:10
\u4e0a\u8ab2\u6559\u5ba4\uff1a\u53f0\u5927\u8a08\u4e2d 212 \u6559\u5ba4\uff08\u96fb\u8166\u6559\u5ba4\uff09
\u4e0a\u8ab2\u6642\u6578\uff1a18\u5c0f\u6642
\u62db\u751f\u540d\u984d\uff1a40\u4eba<\/p>\n\n\n\n

\u203b\u672c\u8ab2\u7a0b\u5b89\u6392\u70ba\u6bcf\u65e5\u4e0a\u5348\u8b1b\u5e2b\u6388\u8ab2\u8207\u6f14\u793a\uff0c\u4e0b\u5348\u5b78\u54e1\u64cd\u4f5c\u5be6\u7fd2\u3002 \u5168\u7a0b\u53c3\u8207\u672c\u8ab2\u7a0b\uff0c\u4e26\u4e14\u901a\u904e\u8a55\u91cf\uff0c\u5c07\u6838\u767c\u7d50\u696d\u8b49\u66f8\u3002
\u2192 \u8ab2\u7a0b\u8a73\u7d30\u8cc7\u8a0a<\/a><\/p>\n\n\n\n

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\u5831\u540d\u8cc7\u8a0a<\/h3>\n\n\n\n

\u6821\u5167\u6559\u8077\u54e1\u751f\uff1a1000\u5143
\u6821\u5916\u4eba\u58eb\u5176\u4ed6\uff1a2000\u5143
\u5831\u540d\u7db2\u5740\uff1ahttps:\/\/webpageprodvm.ntu.edu.tw\/e-learning\/cp.aspx?n=17611<\/a><\/p>\n\n\n\n

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\u8ab2\u7a0b\u7c21\u4ecb<\/h3>\n\n\n\n

\u8fd1\u5e7e\u5e74\u4f86\uff0c\u7406\u8ad6\u8a08\u7b97\u5df2\u7d93\u6210\u70ba\u5316\u5b78\u76f8\u95dc\u9818\u57df\u63a8\u52d5\u7814\u7a76\u5de5\u4f5c\u4e0d\u53ef\u6216\u7f3a\u7684\u4e00\u74b0\uff0c2013\u5e74\u8afe\u8c9d\u723e\u5316\u5b78\u596c\u9812\u7d66\u4e86\u5c0d\u7406\u8ad6\u8a08\u7b97\u8ca2\u737b\u5353\u8d8a\u7684\u4e09\u4f4d\u7406\u8ad6\u5316\u5b78\u5bb6\uff0c\u8868\u5f70\u4ed6\u5011\u300c\u5c0d\u8907\u96dc\u9ad4\u7cfb\u591a\u5c3a\u5ea6\u6a21\u64ec\u65b9\u6cd5\u4e0a\u7684\u7406\u8ad6\u7814\u7a76\u300d\u505a\u51fa\u7684\u8ca2\u737b\uff0c\u4fbf\u662f\u4e00\u500b\u91cc\u7a0b\u7891\u3002\u73fe\u5728\u7684\u5316\u5b78\u7814\u7a76\u6210\u679c\u5728\u6295\u7a3f\u5230\u512a\u826f\u671f\u520a\u4e0a\u6642\uff0c\u5e38\u5e38\u90fd\u6703\u88ab\u8981\u6c42\u9644\u4ee5\u7406\u8ad6\u8a08\u7b97\u7684\u7d50\u679c\u4f86\u652f\u6301\u5be6\u9a57\u7684\u7d50\u8ad6\uff0c\u6e05\u695a\u7684\u8aaa\u660e\u7406\u8ad6\u8a08\u7b97\u5728\u5316\u5b78\u7814\u7a76\u4e0a\u9762\u7684\u91cd\u8981\u6027\u3002\u5728\u5de5\u696d\u4e0a\uff0c\u7406\u8ad6\u8a08\u7b97\u4e5f\u8d8a\u4f86\u8d8a\u5e38\u88ab\u7528\u4f86\u9810\u6e2c\u5206\u5b50\u6027\u8cea\u3001\u8a2d\u8a08\u66f4\u512a\u79c0\u7684\u529f\u80fd\u6027\u5206\u5b50\uff0c\u56e0\u6b64\uff0c\u7406\u8ad6\u8a08\u7b97\u5de5\u5177\u7684\u4f7f\u7528\uff0c\u5df2\u7d93\u6f38\u6f38\u6210\u70ba\u4e00\u9805\u5316\u5b78\u76f8\u95dc\u4eba\u624d\u4e0d\u80fd\u6216\u7f3a\u7684\u6280\u80fd\u3002<\/p>\n\n\n\n

\u5728\u773e\u591a\u7684\u8a08\u7b97\u5316\u5b78\u8edf\u9ad4\u4e4b\u4e2d\uff0c Gaussian \u662f\u4e00\u500b\u975e\u5e38\u53d7\u5230\u6b61\u8fce\u800c\u4e14\u529f\u80fd\u6975\u70ba\u5f37\u5927\u7684\u8edf\u9ad4\uff0c\u5b83\u6700\u65e9\u662f\u7531\u7d04\u7ff0\uff0e\u6ce2\u666e\u7235\u58eb (1998\u5e74\u8afe\u8c9d\u723e\u5316\u5b78\u734e\u5f97\u4e3b) \u8207\u4ed6\u5728\u5361\u5167\u57fa\u6885\u9686\u5927\u5b78\u7684\u7814\u7a76\u5718\u968a\u767c\u5c55\u51fa\u7684\u4e00\u5957\u7a0b\u5f0f\uff0c\u4e4b\u5f8c\u5f88\u5feb\u7684\u5546\u696d\u5316\uff0c\u7531\u79c1\u4eba\u516c\u53f8\u7d93\u71df\u7dad\u8b77 (http:\/\/www.gaussian.com<\/a>)\uff0c\u76ee\u524d\u5df2\u7d93\u662f\u6700\u591a\u4eba\u4f7f\u7528\u7684\u8a08\u7b97\u5316\u5b78\u8edf\u9ad4\u3002Gaussian\u7684\u57fa\u790e\u662f\u91cf\u5b50\u529b\u5b78\u7406\u8ad6\uff0c\u8a08\u7b97\u4e3b\u8981\u8655\u7406\u5206\u5b50\u7cfb\u7d71\u7684\u96fb\u5b50\u7d50\u69cb\u554f\u984c\uff0c\u5b83\u88ab\u5ee3\u6cdb\u61c9\u7528\u5728\u5404\u5f0f\u5316\u5b78\u7cfb\u7d71\u4e2d\uff0c\u53ef\u7528\u4f86\u6a21\u64ec\u3001\u9810\u6e2c\u8a31\u591a\u5206\u5b50\u7cfb\u7d71\u7684\u5316\u5b78\u53cd\u61c9\u3001\u7d50\u69cb\u8b8a\u5316\u7b49\u7b49\u7269\u7406\u8207\u5316\u5b78\u6027\u8cea\uff0c\u4f8b\u5982\uff1a\u5316\u5408\u7269\u7684\u80fd\u91cf\u548c\u7d50\u69cb\u3001\u5316\u5b78\u53cd\u61c9\u904e\u6e21\u614b\u7684\u80fd\u91cf\u548c\u7d50\u69cb\u3001\u5206\u5b50\u7684\u632f\u52d5\u983b\u7387\u3001\u7d05\u5916\u7dda\u548c\u62c9\u66fc\u5149\u8b5c\u3001UV\/VIS \u5149\u8b5c\u3001\u71b1\u5316\u5b78\u6027\u8cea\u3001\u9375\u7d50\u80fd\u548c\u5316\u5b78\u53cd\u61c9\u6d3b\u5316\u80fd\u3001\u5316\u5b78\u53cd\u61c9\u8def\u5f91\u3001\u5206\u5b50\u8ecc\u57df\u3001\u539f\u5b50\u96fb\u8377\u3001\u5076\u6975\u77e9\u3001\u96fb\u5b50\u89aa\u548c\u80fd\u548c\u6e38\u96e2\u80fd\u3001\u5206\u5b50\u6750\u6599\u7684\u6975\u5316\u548c\u8d85\u6975\u5316\u5f35\u91cf\u3001\u5206\u5b50\u7684\u975c\u96fb\u4f4d\u80fd\u548c\u96fb\u5b50\u5bc6\u5ea6\u4ee5\u53ca\u6838\u78c1\u5171\u632f\u906e\u853d\u5f35\u91cf\u7b49\u7b49\u3002Gaussian\u81ea197<\/p>\n\n\n\n

\u672c\u8ab2\u7a0b\u5c07\u70ba\u5927\u5bb6\u4ecb\u7d39\u5316\u5b78\u7406\u8ad6\u8a08\u7b97\u7684\u57fa\u790e\u6982\u5ff5\uff0c\u4e26\u85c9\u7531\u5be6\u969b\u64cd\u4f5c\u8b93\u5b78\u54e1\u5011\u719f\u6089 Gaussian \u7684\u8a08\u7b97\u57f7\u884c\u4ee5\u53ca\u61c9\u7528\u3002\u6211\u5011\u5c07\u6703\u5c08\u6ce8\u65bc\u57fa\u65bc\u7b2c\u4e00\u539f\u7406 (first principle, ab initio)\uff0c\u7279\u5225\u662f\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8ad6 (density functional theory) \u7684\u96fb\u5b50\u7d50\u69cb\u65b9\u6cd5\uff0c\u7528\u4f86\u8a08\u7b97\u5206\u5b50\u7684\u6027\u8cea\u4ee5\u53ca\u53cd\u61c9\u7279\u6027\uff0c\u8ab2\u7a0b\u4e4b\u4e2d\u6211\u5011\u4e5f\u6703\u7c21\u55ae\u8ac7\u5230\u9019\u4e9b\u8a08\u7b97\u7684\u539f\u7406\u4ee5\u53ca\u8a08\u7b97\u65b9\u6cd5\u7684\u4f7f\u7528\u7bc4\u570d\u8207\u512a\u7f3a\u9ede\uff0c\u4e0d\u904e\u6574\u9ad4\u8ab2\u7a0b\u5167\u5bb9\u6703\u5f37\u8abf\u5be6\u969b\u64cd\u4f5c\u4ee5\u53ca\u4f7f\u7528\u8a08\u7b97\u8edf\u9ad4\u5be6\u52d9\u4e0a\u6703\u906d\u9047\u7684\u554f\u984c\uff0c\u5e0c\u671b\u900f\u904e\u9019\u500b\u8ab2\u7a0b\u8b93\u5c31\u7b97\u4e0d\u662f\u7406\u8ad6\u5316\u5b78\u80cc\u666f\u7684\u4f7f\u7528\u8005\uff0c\u4e5f\u53ef\u4ee5\u5229\u7528 Gaussian \u9019\u500b\u5de5\u5177\u4f86\u89e3\u6c7a\u5728\u7814\u7a76\u4e0a\u9762\u78b0\u5230\u7684\u554f\u984c\u3002<\/p>\n\n\n\n

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\u8ab2\u7a0b\u5927\u7db1<\/h3>\n\n\n\n

\u25cf \u7b2c\u4e00\u5929: Gaussian \u7c21\u4ecb<\/h4>\n\n\n\n

– \u91cf\u5b50\u8a08\u7b97\u5316\u5b78\u539f\u7406\u3001\u5206\u5b50\u8ecc\u57df\u7406\u8ad6\u7c21\u4ecb
– \u57fa\u672c Unix \u7cfb\u7d71\u6307\u4ee4\u4ecb\u7d39
– Gaussian \u8a08\u7b97\u5316\u5b78\u8edf\u9ad4 \u3001\u81fa\u5927\u8a08\u8cc7\u4e2d\u5fc3 Gaussian \u8a08\u7b97\u74b0\u5883\u7c21\u4ecb
– Avogadro \u5716\u5f62\u4ecb\u9762\u7a0b\u5f0f: \u8f38\u5165\u6a94\u88fd\u4f5c\u4ee5\u53ca\u8a08\u7b97\u7d50\u679c\u5206\u6790
– \u55ae\u9ede\u8a08\u7b97\u4ee5\u53ca\u5206\u5b50\u8ecc\u57df\u5206\u6790<\/p>\n\n\n\n

\u25cf \u7b2c\u4e8c\u5929: \u7528 Gaussian \u4e86\u89e3\u5316\u5b78\u53cd\u61c9<\/h4>\n\n\n\n

– \u53cd\u61c9\u4f4d\u80fd\u5e73\u9762\u7c21\u4ecb
– \u5bc6\u5ea6\u6cdb\u51fd\u7406\u8ad6\u539f\u7406\u8207\u5be6\u4f8b\u5206\u6790
– \u5316\u5b78\u53cd\u61c9\u8def\u5f91\u8a08\u7b97\u8207\u4e2d\u9593\u9ad4\u5206\u6790
– \u6d3b\u5316\u80fd\u5206\u6790\u8207\u53cd\u61c9\u901f\u7387\u5e38\u6578<\/p>\n\n\n\n

\u25cf \u7b2c\u4e09\u5929: \u7528 Gaussian \u7814\u7a76\u5206\u5b50\u6fc0\u767c\u614b\u6027\u8cea<\/h4>\n\n\n\n

– \u5206\u5b50\u6fc0\u767c\u614b\u7406\u8ad6\u7c21\u4ecb
– \u5206\u5b50\u6fc0\u767c\u614b\u6027\u8cea\u8a08\u7b97
– \u61c9\u7528 Gaussian \u8a08\u7b97\u89e3\u91cb\u5149\u7269\u7406\u554f\u984c
– \u6eb6\u5291\u6548\u61c9\u8a08\u7b97\u4ee5\u53ca\u5206\u5b50\u87a2\u5149\u6548\u61c9<\/p>\n\n\n\n

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\u8b1b\u5e2b\u4ecb\u7d39<\/h3>\n\n\n\n

\u25cf \u912d\u539f\u5fe0\u8001\u5e2b<\/h4>\n\n\n\n

– \u570b\u7acb\u81fa\u7063\u5927\u5b78\u5316\u5b78\u7cfb\u6559\u6388\u3001\u7f8e\u570b\u9ebb\u7701\u7406\u5de5\u5b78\u9662\u5316\u5b78\u535a\u58eb
– \u7814\u7a76\u5c08\u9577\uff1a\u7406\u8ad6\u7269\u7406\u5316\u5b78\u3001\u975e\u7dda\u6027\u5149\u8b5c\u5b78\u7406\u8ad6<\/p>\n\n\n\n

\u25cf \u5f35\u921e\u667a\u8001\u5e2b<\/h4>\n\n\n\n

– \u4e2d\u570b\u6587\u5316\u5927\u5b78\u5316\u5b78\u5de5\u7a0b\u8207\u6750\u6599\u5de5\u7a0b\u5b78\u7cfb\u52a9\u7406\u6559\u6388\u3001\u570b\u7acb\u81fa\u7063\u5e2b\u7bc4\u5927\u5b78\u5316\u5b78\u535a\u58eb
– \u7814\u7a76\u5c08\u9577\uff1a\u7b2c\u4e00\u539f\u7406\u6750\u6599\u8a08\u7b97<\/p>\n\n\n\n

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\u4e0a\u8ab2\u9808\u77e5<\/h3>\n\n\n\n
  1. \u672c\u8ab2\u7a0b\u9069\u5408\u9858\u610f\u5b78\u7fd2Linux\u57fa\u672c\u6307\u4ee4\u64cd\u4f5c\u53ca\u6a94\u6848\u7de8\u8f2f\u529f\u80fd\uff0c\u9858\u610f\u5b78\u7fd2\u57fa\u672c\u7684\u53e2\u96c6\u7cfb\u7d71\u64cd\u4f5c\u80fd\u529b\uff0c\u9069\u5408\u5316\u5b78\u3001\u7269\u7406\u3001\u5316\u5de5\u3001\u6750\u6599\u7b49\u7b49\u9818\u57df\u6709\u5fc3\u5b78\u7fd2\u91cf\u5b50\u5316\u5b78\u8a08\u7b97\u7684\u7814\u7a76\u4eba\u54e1\u53c3\u8207\uff0c\u4e0d\u9700\u8981\u7406\u8ad6\u7269\u7406\u5316\u5b78\u80cc\u666f\u3002<\/li>
  2. \u62db\u751f\u4eba\u6578\uff1a40\u4eba(\u4eba\u6578\u672a\u905412\u4eba\u4e0d\u958b\u73ed)<\/li>
  3. \u82e5\u5831\u540d\u984d\u6eff\uff0c\u8a08\u8cc7\u4e2d\u5fc3\u5c07\u4f9d\u8eab\u4efd\u5225\u3001\u5831\u540d\u8207\u7e73\u8cbb\u9806\u5e8f\u6c7a\u5b9a\u9304\u53d6\u540d\u55ae\u3002<\/li>
  4. \u56e0\u75ab\u60c5\u95dc\u4fc2\u6388\u8ab2\u65b9\u5f0f\u9075\u5faa\u5b78\u6821\u4e4b\u898f\u5b9a\uff0c\u82e5\u7121\u6cd5\u5be6\u9ad4\u6388\u8ab2\u5c07\u505c\u958b\u8ab2\u7a0b\u3002<\/li><\/ol>\n\n\n\n
    <\/div>\n\n\n\n
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    \u5efa\u8b70\u8a2d\u5099<\/h3>\n\n\n\n
    1. \u7a69\u5b9a\u4e4b\u7db2\u8def\u983b\u5bec\u3002\u5efa\u8b70\u983b\u5bec\u4e0b\u8f09\u901f\u5ea6(Download Speed)\u70ba10 Mbps\u4ee5\u4e0a\u3001\u4e0a\u50b3\u901f\u5ea6(Upload Speed)\u70ba2 Mbps\u4ee5\u4e0a\u3002\u3010\u8acb\u5148\u9032\u884c\u983b\u5bec\u6e2c\u8a66: https:\/\/www.speedtest.net\/\u3011<\/li>
    2. \u8a2d\u5099\u4ee5\u5e73\u677f\u3001NB\u6548\u679c\u6700\u4f73\uff0c\u624b\u6a5f\u548cPC\u6548\u679c\u6b21\u4e4b\u3002<\/li><\/ol>\n\n\n\n
      <\/div>\n","protected":false},"excerpt":{"rendered":"

      \u6388\u8ab2\u6559\u5e2b\uff1a\u912d\u539f\u5fe0\u6559\u6388\u3001\u5f35\u921e\u667a\u6559\u6388
      \n\u4e0a\u8ab2\u65e5\u671f\uff1a2022\/08\/29\uff5e2022\/08\/31(\u6d3b\u52d5\u7d50\u675f)
      \n\u4e0a\u8ab2\u6642\u9593\uff1a09:10~12:00\u300113:20~16:10
      \n\u4e0a\u8ab2\u6559\u5ba4\uff1a\u53f0\u5927\u8a08\u4e2d 212 \u6559\u5ba4\uff08\u96fb\u8166\u6559\u5ba4\uff09
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