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标题: 如何以tddft计算得到的跃迁偶极计算跃迁偶极矩(castep) [打印本页]

作者
Author: Gaodamang 时间: 2019-9-1 20:26
标题: 如何以tddft计算得到的跃迁偶极计算跃迁偶极矩(castep)
本帖最后由 Gaodamang 于 2019-9-1 20:34 编辑

刚开始学习晶体计算，尝试用Castep计算了ZnSe晶体的三个激发态。发现输出文件中给出的是跃迁偶极(Transition Dipoles)，xyz每个方向上各用两个坐标表示。想知道如何通过它计算得到跃迁偶极矩(transition dipole moments)。此外，想还问下这个跃迁偶极矩是不是和Gaussian中跃迁电偶极矩含义相同。谢谢！

以下为输出文件全文，跃迁偶极在最后几行：

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BEGIN header
CASTEP generated TDDFT output
Highest occupied band for spin channel 1       36
Highest occupied band for spin channel 2       36
Energies in eV
Unit cell vectors (A)
5.667600 0.000000 0.000000
0.000000 5.667600 0.000000
0.000000 0.000000 5.667600
Fractional Co-ordinates
Zn       1    0.375000 0.375000 0.375000
Zn       2    0.375000 0.875000 0.875000
Zn       3    0.875000 0.375000 0.875000
Zn       4    0.875000 0.875000 0.375000
Se       5    0.625000 0.625000 0.625000
Se       6    0.125000 0.125000 0.625000
Se       7    0.125000 0.625000 0.125000
Se       8    0.625000 0.125000 0.125000
END header
BEGIN Characterisation of states as Kohn-Sham bands
State    Occ.       Unocc.       Overlap
   1       34 -->       37    0.064627
   1       35 -->       37    0.135798
   1       36 -->       37    0.795843
Total overlap for state 1 = 0.996944
   2       34 -->       37    0.011845
   2       35 -->       37    0.857809
   2       36 -->       37    0.126616
Total overlap for state 2 = 0.996943
   3       34 -->       37    0.919793
   3       35 -->       37    0.002663
   3       36 -->       37    0.073807
Total overlap for state 3 = 0.996921
END Characterisation of states as Kohn-Sham bands
BEGIN TDDFT Spectroscopic Data
State Excitation Energy       Characterisation Converged  Transition Dipoles (x,y,z)
   1 1.6797501199010165E+000    Singlet          Yes    ( -4.5804414914393377E+000  1.6873525863268257E-001) ( -5.8843264423757891E+000  5.2367231473744902E-001) ( -3.9669887641344177E+000 -4.5276620016265490E-001)
   2 1.6798607800377594E+000    Singlet          Yes    ( -2.3299227549316965E+000 -5.3285262956145578E+000) (  3.1237526364125672E+000  4.8947233508385466E+000) ( -1.3442371128176593E+000 -1.5752640282059147E+000)
   3 1.6799038645247604E+000    unknown          No    (  1.1915041949385323E+000  3.9474427440141704E+000) (  1.3339381291123626E+000  1.2002546942016119E+000) ( -2.2490977016453124E+000 -6.8221446582219185E+000)
END TDDFT Spectroscopic Data

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