[QE-users] constrained DFT calculations with QE

[Alain Delgado Gran]

Hello QE users/developers,

Context:
I want to build diabatic potential energy surfaces for a molecule close to
a metal surface for different charges (+1, 0) of the adsorbate.

Question:
Is constrained DFT (cDFT) implemented in QE in a way that allows it to be
used for constructing diabatic states? I am aware of the OS-CDFT module
<https://www.quantum-espresso.org/Doc/INPUT_OSCDFT.html>, which controls
the oxidation state of a transition-metal element, but it appears not to be
generalizable for constraining charge within an arbitrary molecular region.
Is this interpretation correct? If not, where can I find a good example or
tutorial on how to perform this type of calculation?

Thank you for your time and attention.

Best regards,

Alain.

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