[CP2K-user] [CP2K:16400] what is the unit for IR intensity using normal mode analysis in cp2k?

[fyya...@gmail.com]

Hi, all,

What is the unit for IR intensity using normal mode analysis in cp2k? The 
IR intensity is proportional to d(mu) / dQ, d(mu) is the change of the 
dipole moment, and dQ is the change of normal mode coordinate Q. 

There are prefactor for the exact IR intensity,  see eq. 8 in Cynthia L. 
Darling and H. Bernhard Schlegel, J. Phys. Chem. 1994, 98, 5855-5861. 

So what is the equation for calculating the IR intensity in cp2k, is there 
a reference for it? Once we know the equation, we can know the unit. 

Thanks!

Fangyong

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