Problems of IR and dipole calculation

Ross, Sun sunshou... at yahoo.com.cn
Wed Oct 20 12:20:52 CEST 2010


Hi Mathieu,
Thanks for replying.
I used the fourier code in CPMD and dipoles calculated with cp2K
(format was modified) to calculated IR spectrum. And I find that the
peaks are too noisy and the positions some main peaks are not
accurate. (Simulated time >10ps and >600 data points in IR spectrum).
Any advise?

Regards,
Ross, SUN


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