Reliable frequency and Raman for some specific states.

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Dear sean,

Thanks for your comment.

The higher energy state is supposed to act as a control group, providing a comparison in particular cases. Its mathematical meaning instead of actually physical background appropriately matters in this case for understanding some questions we concerned about. It may be sort of similar to those CDFT results in understanding the dependence of some molecular properties on charge or spin distribution where a curve is often plotted though not each data point corresponds to a practically existing state and can also be taken as offering a mathematically control group.

Is it possible to obtain the freq or Raman solely corresponds to a certain higher energy state? And if yes, is there some particular settings should I use or take care of?


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