Dear AMBER users,
Thanks for the helpful answers.
Other question:
What is the optimum time step i have to print the dipole moment at each time from the ORCA-AMBER run to Fourier transform and got the IR spectrum. ?..I have read for a similar purpose that it should be 0.25 fs (dt=0.00025), is it correct.?
Can i got the Raman spectra by a similar procedure.?
Regards
Marawan
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Received on Thu Nov 15 2012 - 14:30:03 PST
