[CPMD-list] IR spectrum....

[Axel Kohlmeyer]

On Sun, 6 Nov 2005, Younes Ansari wrote:

> Dear cpmd-list :

>         Pleae tell me if there would be any way to calculate the IR
> spectrum such as the NMR spectrum using CPMD.

yes, there are multiple ways. please see the keywords 
VIBRATIONAL ANALYSIS and LINEAR RESPONSE / PHONON
in the manual. there are several example inputs in
the vibanal directory of the cpmd-test distribution and at:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-tutor/part8.html#chap9
the latter also has an example to calculate spectral densities
(for real IR-intensities you'd need to know and correct with 
the respective transition probabilities) from 'dipole dynamics'.

axel.

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-- 
=======================================================================
Axel Kohlmeyer  e-mail: akohlmey at cmm.upenn.edu, web: www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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