Hi <div>yes CP2K with SCAN is possible, see</div><div><p>https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ</p><p>There are also the pseudopotential for SCAN</p><p>https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ<br></p><p>Regarding DFT for water, you can start from here</p><p><a href="https://doi.org/10.1063/1.4944633">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 nihar...@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;"><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>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/986f3cdd-cb5a-4e92-83bf-6525e761a862n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/986f3cdd-cb5a-4e92-83bf-6525e761a862n%40googlegroups.com</a>.<br />