another qmd problem

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Dear nwchem developers and users,
         I wonder if there is any possibility of running qmd module using pspw method instead of dft?
For instance using 'task pspw qmd' repalce 'task dft qmd'.
Does the qmd module support this substitution?
Thanks.

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In principle, this would work since the qmd module is essentially just repeated calls to task <theory> gradient and then updates of atomic positions based on those gradients. However, the qmd module was never tested for use with the plane wave part of NWChem, so I can make no guarantees concerning accuracy or stability. A small test I performed finished without crashing and the output looked reasonable, but I would proceed with caution and carefully check your results.


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