NWchem print hessian during qmd

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Hi everybody,
I'm a newby on nwchem/6.6
I would like to know if it is possible to write the hessian matrix at every timestep of a qmd calculation.

So far, I'm only able to calculate the hessian matrix on a single structure.

Thank you in advanced,
Fabio

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The qmd module does not calculate a Hessian, so it would not be possible to output the Hessian at every step without modifying the code. I believe a better alternative is to run the qmd calculation and then use the trajectory that is output (the xyz file) to calculate the Hessian at the desired times. This would be most conveniently accomplished by making use of the geometry block's ability to read an xyz file to input coordinates:

geometry
load frame n trajectory.xyz
end

where n would be which coordinates in the xyz file you would want (the first set in the file being 1, the second set 2, etc.), and trajectory.xyz being your xyz file from the qmd simulation.

Best,
Sean
Edited On 9:39:46 AM PST - Mon, Nov 16th 2015 by Sean


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