[CPMD-list] Fd and LR in vibrational analysis

[Yong Zhang]

Thanks for the reply. I found the paper, which discussed the LR method.
For the FD method in CPMD, I guess the first order derivative is calculated
from finite difference method as indicated in the output file. Is the second
order derivative calculated from those first order derivative simply using
finite difference method one more time? If not, how is the second order
derivative calculated?
Thanks a lot

Yong


On 11/23/06, Juerg Hutter <hutter at pci.unizh.ch> wrote:
>
> Hi
>
> >
> > I am just wondering where I can get detailed description of the FD and
> LR
> > methods used for vibrational analysis in CPMD, for example, the original
> > references. Thanks a lot.
> >
>
> See Reference 94 in the manual
>
> \bibitem{apdsmp} A. Putrino, D. Sebastiani and M. Parrinello,
> J. Chem. Phys. {\bf 113}, 7102 (2000)
>
>
> regards
>
> Juerg Hutter
>
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