<p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 0px 0px 1.25em; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve;">Dear Jürg,<p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve;">Thank you for your response! I am working on optimizing the geometry of 8 guanine molecules coordinated around a potassium ion. I performed geometry optimization calculations and obtained a structure similar to the one obtained in X-ray structural analysis. The issue is that the distance between the planes of guanine pairs, stacked on top of each other, is 3.0 Å according to experimental data, but in the calculations, it turned out to be 4.5 Å. I found in one of the CP2K tutorials (<a href="https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_vdw.pdf" style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box;">https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_vdw.pdf</a>) that such a situation is possible when dispersion interactions are not taken into account. It was mentioned that including van der Waals interactions is possible by using the dftd3 method and specifying the dftd3.dat file, which is provided in the CP2K package. I searched for information about dftd3 and came across the corresponding package, which led to the question of whether it is possible to generate a similar dftd3.dat file using this package to use it in geometry optimization within CP2K.<p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve;">In the end, I am facing the problem of not fully understanding how to correctly account for dispersion interactions, which are crucial for my structure.<p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px 0px; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve;">Best regards, S.S. Bachurin <div class="gmail_quote"><div dir="auto" class="gmail_attr">среда, 31 января 2024 г. в 13:18:19 UTC+3, Jürg Hutter: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi you can use the DFTD3 code to calculate (external to CP2K) the vdW energy of a given structure. You need the dftd3.dat (in the CP2K distribution) to calculate the D3 energy and forces within CP2K. I don't know what you mean by: "...to generate the necessary dispersion correction files for my geometry..." regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Станислав Бачурин <<a href data-email-masked rel="nofollow">bachurin...@gmail.com</a>> Sent: Tuesday, January 30, 2024 11:14 AM To: cp2k Subject: [CP2K:19850] dftd3 Hello everyone! Can you please advise if it is possible to use the DFTD3 program to generate the necessary dispersion correction files for my geometry, or is the only option to use the standard dftd3.dat file? -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. 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