[QE-users] Fw: Oxidation-State Constrained DFT

[Ganapati Natarajan]

Hi, 
I sent the below last month but did not receive a reply.
 
 
   ----- Forwarded message ----- From: "Ganapati Natarajan" <ganapati_natarajan at yahoo.co.uk> To: "users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org> Cc:  Sent: Thu, 18 Jun 2020 at 17:05 Subject: Oxidation-State Constrained DFT  Dear all,

I am interested in using the method for oxidation state constrained DFT described in the paper below:
"Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions" by Calvin Ku and Patrick H.-L. Sit,
J. Chem. Theory Comput. 2019, 15, 9, 4781.

In this paper, it says that the method has been implemented in quantum espresso, and if so could somebody please let me know whether it is part of the latest version and where its documentation could be found. 
On the other hand, if this is not the case please let me know what other method are available for simulating a redox process (ie. electron transfer) between a surface and a molecule in QE.

Regards and stay safe,

Gana

  
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