[CP2K-user] [CP2K:20995] Derivatives of hamiltonion with respect to nuclear coordinates

[Siddharth Pandya]

So, I am doing a DFT calculation on the surface with some molecules on 
it(adsorbates) and I want to generate a Hamiltonian, overlap matrix most 
importantly, I want the file that can generate the derivatives of 
Hamiltonian matrix with respect to nuclear coordinates of the adsorbate 
molecule.

Is it possible to generate that file?

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