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. -- Our mission is to build quantum computers that are useful and available to people everywhere. --- This e-mail message is privileged, confidential and subject to copyright. Any unauthorized use or disclosure is prohibited. Le contenu du présent courriel est privilégié, confidentiel et soumis à des droits d'auteur. Il est interdit de l'utiliser ou de le divulguer sans autorisation.
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