<div>Thanks Ivan, for your prompt help and for referring to  such an excellent review, which currently I am going through.</div><div>I'll try to run with SCAN and if any further difficulty appears, I will write to the list again.</div><div><br></div><div>Best regards</div><div>Niharendu Choudhury<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 16, 2022 at 12:21:05 PM UTC+5:30 igladi...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi <div>yes CP2K with SCAN is possible, see</div><div><p><a href="https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ&source=gmail&ust=1645168339896000&usg=AFQjCNFHSM3Kb4pNR6jmIHSjGdwtnTx5Yw">https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ</a></p><p>There are also the pseudopotential for SCAN</p><p><a href="https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ&source=gmail&ust=1645168339896000&usg=AFQjCNGOFxbXExbKIEOFO8EUXdBQxD2mdQ">https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ</a><br></p><p>Regarding DFT for water, you can start from here</p><p><a href="https://doi.org/10.1063/1.4944633" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://doi.org/10.1063/1.4944633&source=gmail&ust=1645168339896000&usg=AFQjCNFD3ctwRSItjotbYPU5oF2YyCNBYw">https://doi.org/10.1063/1.4944633</a><br></p><p>Hope it helps</p><p>Ivan</p><p><br></p><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, February 15, 2022 at 2:47:00 PM UTC+3 <a href data-email-masked rel="nofollow">nihar...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear experts,<br></div><div>I found (PNAS 114, 10846-10851 (2017)) that SCAN (strongly constrained and appropriately normed) functional is very good for water properties. Do we have this option in CP2K?</div><div><br></div><div>Can anybody suggest me (any review or so) regarding which functional is the best for water simulations?</div><div><br></div><div>Warm regards</div><div>Niharendu Choudhury<br></div></blockquote></div></blockquote></div>

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