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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Dear Daniel,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">I asked a very similar question several days ago, but up to now I didn’t receive any feedback.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">As far as I was able to understand, there’s a way for estimating such integrals via standard DFT, and it is called “site energy correction method”, see “Valeev et al, J. Am. Chem. Soc.
128, 9882 (2006)”. Unfortunately, this works well only qualitatively. If you’re interested in quantitative estimates, probably you don’t want to use this method.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">If you’re dealing with transition metal complexes, I would suggest to consider OS-CDFT module or Hubbard theory, both implemented in QE. If you’re dealing with molecular systems or polymers,
I would suggest to take a look to “constrained DFT”, which however, as far as I know, is still not implemented in QE.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hope this helps<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Cheers<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Giacomo
<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:#424242">Giacomo Buccella</span></b><span style="font-size:12.0pt;color:#424242"><o:p></o:p></span></p>
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<p class="MsoNormal"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> <b>
Per conto di </b>Daniel Hernangomez Perez<br>
<b>Inviato:</b> venerdì 14 giugno 2024 15:02<br>
<b>A:</b> users@lists.quantum-espresso.org<br>
<b>Oggetto:</b> [QE-users] calculation of Coulomb and exchange integrals in QE<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">Dear users,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">I am trying to see if there is a way of obtaning Coulomb and exchange integrals between two given KS orbitals in QE. I assume that these quantities are implicitly
computed in HF self-consistency cycle in the code. Is there a way to output these values?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">Thanks,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">Daniel<o:p></o:p></span></p>
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