[CPMD-list] vibrational analysis

[Jan-Willem Handgraaf]

On Tuesday 11 February 2003 18:55, Ari.P.Seitsonen at iki.fi wrote:
>   The second one is calculating the dipole-dipole autocorrelation
> function along a MD trajectory a'la Silvestrelli & Parrinello (sorry,
> I don't remember the reference, JCP, I think). This method yields also
> the anharmonic contribution (but "only" classically, of course).

The paper you refer to is Chem. Phys. Lett. 277 (1997) 478-482.

Jan-Willem


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Jan-Willem Handgraaf
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