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发表于 2019-1-2 14:17:37
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这个问题在谷歌上找到的答案是:To my knowledge Gaussian does not do frequency calculations in PBC.
Their manual says nothing about this and I found that out when their support staff told me.
I would recommend using either Crystal (Gamma Point freqs only) or VASP if you've got access to those codes. Or else there's always PWSCF or Abinit which do have that capability.
译:高斯PBC模块并不能进行频率计算
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