[CP2K-user] [CP2K:18625] normal mode analysis on an ab initio trajectory

[Emma Rossi]

Dear all,

I would need to assign the bands of an IR spectrum, obtained through AIMD 
simulation. 

I would like to perform a normal mode analysis (NMA) on the trajectory I 
have already produced to properly take into account solvation effects as 
well as the correct weight of the sampled conformers. 

I guess I could do so retracing the traj.xyz and using the vibrational 
analysis section in the input, but I would be very greatful if you could 
clarify a few issues about this strategy:

1) is it the most efficient and correct way to do NMA over a trajectory or 
do you suggest any other ways?

2) how the output with eigenfrequencies and eigenvectors should look like? 
I can figure the typical output for NMA on single configurations, but I 
have no ideas of what should I expect for NMA on trajectories (I suppose 
that the hessian will be diagonalized at each step, but how these info will 
be put together at the end of the process? )

I have read the original paper of CP2K and the pdf presentations available 
online, but I couldn't fix my problem.

I am very willing to understand and learn from anyone who will help.

Thank you very much in advance for your support.

Best regards,
Emma Rossi

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