On Sat, Nov 26, 2016, The Cromicus Productions wrote:
>
> I've been looking at the archive and haven't found any information since
> 2009 regarding how to calculate Raman or infrared spectra.
> Is this possible nowadays? Is there any tutorial or recognized procedure to
> obtain any of these?
Molecular mechanics calculations can't do this sort of thing. You can compute
normal modes to get vibrational frequencies: these will be better or worse
depending upon whether such frequencies were used in the force field
parameterization or not.
But to get a spectrum, you need intensities, which require either
polarizabilities or dipole-moment derivatives, neither of which are reliably
given by molecular mechanics calculations.
....dac
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Received on Sat Nov 26 2016 - 05:30:03 PST
