[CPMD-list] Plot of Raman Spectrum

[Axel Kohlmeyer]

On 6/27/06, Roberto Veiga <roberto.sapiens at gmail.com> wrote:
>
> Dear all:
>
> I'm a CPMD novice and what I want to do is to plot the calculated Raman
> spectrum of a carbon nanotube adsorbing charge transfer molecules. May a
> CPMD expert help me about it, with some hints?

dear roberto,

first off i would suggest to start learning to use CPMD with something
less demanding because the calculation of a nanotube (how many carbons
do you expect to need?) can require a seriously large amount of cpu time
and memory and thus a large parallel machine. you don't want to waste
your time in figuring out how CPMD works on such a large system.

regards,
     axel.

>
> []s,
>
>
> Roberto
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>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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If you make something idiot-proof, the universe creates a better idiot.