CCL: calculate IR using Fourier transform of the velocity/dipole moment ACF



Hi Friends,

I want to calculate the IR of a complex from the given classical md trajectory, in xyz format.
As known this can be achieved via the Fourier transform of the velocity/dipole moment autocorrelation function.

Is there a program can do this? Any comments regarding the implement are greatly appreciated.

Thanks


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Wei Li
PhD student
State Key Lab of Theoretical & Computational Chemistry
Institute of Theoretical Chemistry
Jilin University
Changchun, 130023
P.R. China