<div dir="ltr">Hello QE users/developers,<div><br></div><div>Context:</div><div>I want to build diabatic potential energy surfaces for a molecule close to a metal surface for different charges (+1, 0) of the adsorbate.</div><div><br></div><div>Question:</div><div><span id="gmail-docs-internal-guid-ee23ce55-7fff-dbbe-15e9-136e126ebffd"><span style="font-family:Inter,sans-serif;color:rgb(31,31,31);font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">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</span><a href="https://www.quantum-espresso.org/Doc/INPUT_OSCDFT.html" style="text-decoration-line:none"><span style="font-family:Inter,sans-serif;color:rgb(31,31,31);font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"> </span><span style="font-family:Arial,sans-serif;background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;text-decoration-line:underline;vertical-align:baseline">OS-CDFT module</span></a><span style="font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">, 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?</span></span></div><div><span><span style="font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"><br></span></span></div><div><font color="#000000" face="Arial, sans-serif"><span style="white-space-collapse: preserve;">Thank you for your time and attention.</span></font></div><div><font color="#000000" face="Arial, sans-serif"><span style="white-space-collapse: preserve;"><br></span></font></div><div><font color="#000000" face="Arial, sans-serif"><span style="white-space-collapse: preserve;">Best regards,</span></font></div><div><font color="#000000" face="Arial, sans-serif"><span style="white-space-collapse: preserve;"><br></span></font></div><div><font color="#000000" face="Arial, sans-serif"><span style="white-space-collapse: preserve;">Alain.</span></font></div></div>

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