<div>Dear Sihem,</div><div>Can you provide more details on your computational setup? Have you optimized all parameters of your setup (box size, CUTOFF, EPS_DEFAULT, ...)? Had you run a geometry optimization before you started the frequency calculation with CP2K?</div><div>Best,</div><div>Frederick</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Sihem AZIZI schrieb am Freitag, 14. März 2025 um 10:04:04 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><span dir="ltr" aria-label="Translated text: I'm trying to calculate the frequencies of an organic molecule, and each time I get two or three negative values. I don't understand why. When I do the same thing with Gaussian, all the values are positive.
Can you help me? Thank you." style="font-size:28px;line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;font-family:inherit;overflow:hidden;width:270px;color:rgb(31,31,31)"><span lang="en">Dear all,</span></span><div><span dir="ltr" aria-label="Translated text: I'm trying to calculate the frequencies of an organic molecule, and each time I get two or three negative values. I don't understand why. When I do the same thing with Gaussian, all the values are positive.
Can you help me? Thank you." style="font-size:28px;line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;font-family:inherit;overflow:hidden;width:270px;color:rgb(31,31,31)"><span lang="en">I'm trying to calculate the frequencies of an organic molecule, and each time I get two or three negative values. I don't understand why. When I do the same thing with Gaussian, all the values are positive.
Can you help me? Thank you.</span></span></div></blockquote></div>
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