<div dir="ltr"><div dir="ltr"><div dir="ltr">Hello all,<div><br></div><div>I have a detailed doubt about the files and data printed for a vibrational analysis. AFAIK, the calculation is done by numerical differentiation of gradients (differentiation in both directions and average them) so for a molecule with N atoms it needs 6N calculations, which is clearly printed in the main output. Also, each replica/configurationn (6N) is computed and a particular output is printed for each one.</div><div>Up to this point everything looks fine, but when I see the particular replica output, there are 5 energy computations into the output... I would expect just one.</div><div>Why is this happening? Am I missing something?</div><div><br></div><div>Regards - Lucas</div></div></div></div>
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