[CPMD-list] MD with parahydrogen

[Axel Kohlmeyer]

On Thu, 27 Sep 2007, Henning Heiberg-Andersen wrote:

HH> Dear all,
HH> 
HH> I want to perform a CP molecular dynamics run which involves parahydrogen.
HH> Is this possible? If so, how do I specify the spins in the input?

dear henning,

just to make sure, i understand you right. para-hydrogen would be a 
hydrogen with both _proton_ spins in opposite direction. 

CPMD, however, computes the  _electron_ structure structure and assumes
classical atomic cores. with the level of accuracy that you can reach
with DFT and CP-dynamics, i would expect the difference between ortho
and para hydrogen to be completely hidden in the noise.

if you think otherwise or my guess is wrong, please provide
more details (and ideally references) about what you want to
do and why you think that CPMD might be able to do it.

cheers,
   axel.

HH> 
HH> Best regards,
HH> Henning Heiberg-Andersen
HH> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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