Dear Users, I'd like to apply constrained DFT (CDFT) to compute electronic coupling parameter within the framework of Marcus theory to get electron transfer rate in polyethylene. In the work of Goldey et al (https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00088), authors clearly affirm that CDFT has been implemented in QE. However, I really cannot find any reference to CDFT on QE website or elsewhere. As long as I know, the only CDFT module available is OS-CDFT, which is different and not really suitable to treat polymers.
Can anyone help me out with this? Thank you so much in advance Best Giacomo Giacomo Buccella Dipartimento Tecnologie di Trasmissione e Distribuzione [http://signature.rse-web.it/rse_logo.png] Ricerca sul Sistema Energetico - RSE S.p.A. Via R. Rubattino 54 - 20134 Milano www.rse-web.it<http://www.rse-web.it> [http://signature.rse-web.it/linkedin.png]<https://it.linkedin.com/company/ricerca-sul-sistema-energetico---rse-spa> [http://signature.rse-web.it/twitter.png] <https://twitter.com/rsenergetico> [http://signature.rse-web.it/youtube.png] <https://www.youtube.com/user/RSEmedia> P Per la tutela dell'ambiente, prima di stampare questa e-mail pensa bene se è veramente necessario ________________________________ RSE SpA ha adottato il Modello Organizzativo ai sensi del D.Lgs.231/2001, in forza del quale l'assunzione di obbligazioni da parte della Società avviene con firma di un procuratore, munito di idonei poteri. RSE adopts a Compliance Programme under the Italian Law (D.Lgs.231/2001). According to this RSE Compliance Programme, any commitment of RSE is taken by the signature of one Representative granted by a proper Power of Attorney. Le informazioni contenute in questo messaggio di posta elettronica sono riservate e confidenziali e ne e' vietata la diffusione in qualsiasi modo o forma. Qualora Lei non fosse la persona destinataria del presente messaggio, La invitiamo a non diffonderlo e ad eliminarlo, dandone gentilmente comunicazione al mittente. The information included in this e-mail and any attachments are confidential and may also be privileged. If you are not the correct recipient, you are kindly requested to notify the sender immediately, to cancel it and not to disclose the contents to any other person.
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