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    <description>Latest 20 threads of GEBF</description>
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      <title>限制性优化问题</title>
      <link>http://bbs.njulsqc.com/forum.php?mod=viewthread&amp;tid=4028</link>
      <description><![CDATA[LSQC开发组，我使用文献J. Phys. Chem. A 111, 2193 (2007)附件中水48才簇测试限制性优化能化，只优化氢原子，输入文件见附近。
计算报错，原因Gaussian计算时不能提供完整的原子坐标。]]></description>
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      <author>hzfish</author>
      <pubDate>Fri, 06 Aug 2021 11:24:03 +0000</pubDate>
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