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tephoon78

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[交流] 【求助】Gaussian如何计算共振拉曼(resonance raman) ？已有4人参与

查看了gaussian中freq关键字，里面提到了Pre-resonance Raman，这个是所谓的共振拉曼吗？

另外，关于它的输入，说明书中讲的很模糊，有点看不明白。如下：
Pre-resonance Raman. This calculation type is requested with one of the Raman options in combination with CPHF=RdFreq. The frequency specified for the latter should be chosen as follows:
• Determine the difference in frequency between the peak of interest in the Raman spectrum and the incident light used in the experiment.
• Perform a TD calculation using a DFT method in order to determine the predicted location of the same peak.
• Specify a frequency for CPHF=RdFreq which is shifted from the predicted peak by the same amount as the incident light differs from the observed peak.
这个说明我有点看不明白，可能需要两个数值，一个是实验值，另外一个如何确定呢？
找到了一个gaussian自带的例子test558
#p rb3lyp/3-21g freq=raman geom=modela test cphf=rdfreq

Gaussian Test Job 558:
MeOH frequency-dependent raman intensities

0,1
o h me

0.1 0.15

后面的0.1 0.15是怎么确定呢？

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