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qiangwxr木虫 (小有名气)
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[交流]
【求助】Dmol3中如何设置Frozen-core近似？
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| 文献上基本上都写：1s22s22p6 configuration on Ti was assigned to the core and treated by the frozen-core approximation。请问在Materials Studios中的Dmol3中如何设置？是Core treatment下的All Electron吗？ |
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