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专业: 理论和计算化学

[求助] 请教gaussian计算激发态的问题

利用高斯中的td计算激发态，我能够得到高斯关键词介绍中的这些内容：
========================================================
Here is the key part of the output from a TD excited states calculation:

Excitation energies and oscillator strengths:

Excited State 1:    Singlet-A2    4.0147 eV  308.83 nm  f=0.0000  <S**2>=0.000
   8 ->  9       0.70701
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2:    Singlet-B1    9.1612 eV  135.34 nm  f=0.0017  <S**2>=0.000
   6 ->  9       0.70617

Excited State 3:    Singlet-B2    9.5662 eV  129.61 nm  f=0.1563  <S**2>=0.000
   8 -> 10       0.70616
The results on each state are summarized, including the spin and spatial symmetry, the excitation energy, the oscillator strength, the S2, and (on the second line for each state) the largest coefficients in the CI expansion.

The ECD results appear slightly earlier in the output as follows:

1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b> *<b|r|0> ) *]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
   state       XX       YY       ZZ    R(length)    R(au)
      1       0.0000    0.0000    0.0000    0.0000    0.0000
      2       0.0000    0.0000    0.0000    0.0000    0.0000
      3       0.0000    0.0000    0.0000    0.0000    0.0000
  1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0> )*] (Au)
   state       X          Y          Z       Dip. S. Osc.(frdel)
      1       0.0000    0.0000    0.0000    0.0000    0.0000
      2       -0.0050    0.0000    0.0000    0.0050    0.0033
      3       0.0000    -0.2099    0.0000    0.2099    0.1399
================================================================

现在有两个问题不明白，麻烦各位高手给指点一下，谢谢！
1. 上面的内容只给出了基态到激发态的跃迁能量和振子强度，激发态的波函数是怎么描述的呢？我怎么能看到？
2.  最后面的1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b> *<b|r|0> ) *] 和  1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0> )*] (Au)
对应的公式应该是哪两个，里面的各项分别是什么物理意义呢？

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