*From*: Wei Li <liwei0099||gmail.com>*Subject*: CCL: calculate IR using Fourier transform of the velocity/dipole moment ACF*Date*: Fri, 21 Oct 2016 04:34:15 -0700

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

PhD student

State Key Lab of Theoretical
& Computational Chemistry

Institute of Theoretical Chemistry

Jilin University

Changchun, 130023

P.R. China

Institute of Theoretical Chemistry

Jilin University

Changchun, 130023

P.R. China

Email: liwei0099]_[gmail.com