<div dir="ltr"><div dir="ltr">Not sure from the QM side, I think the self-consistent field is necessary or highly desired for getting to the correct energy, but for calculations which do not require SCF, there's classical MD simulations. Here's an example from CP2K: <a href="https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md">https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 22, 2021 at 6:12 AM Dongbo Wang <<a href="mailto:dongb...@gmail.com">dongb...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K-users and developers,<div><br></div><div>Can anyone give me some suggestions about non-scf computation in cp2k? Thank you very much!</div><div><br></div><div>Best regards.</div><div>Dongbo Wang</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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/cda8a9b4-b43b-447c-b0fb-82daeabaa5ebn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/cda8a9b4-b43b-447c-b0fb-82daeabaa5ebn%40googlegroups.com</a>.<br>
</blockquote></div>