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Dear Users,</div>
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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.</div>
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In the work of Goldey et al (<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00088" id="LPlnk469991">https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00088</a>), authors clearly affirm that CDFT has been implemented in QE.</div>
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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.</div>
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Can anyone help me out with this?</div>
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Thank you so much in advance</div>
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Best</div>
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Giacomo</div>
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