[CP2K-user] [CP2K:14975] How to do non-scf computation by using CP2K

Lenard Carroll lenardc... at gmail.com
Mon Mar 22 06:49:58 UTC 2021

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: https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md

On Mon, Mar 22, 2021 at 6:12 AM Dongbo Wang <dongb... at gmail.com> wrote:

> Dear CP2K-users and developers,
> Can anyone give me some suggestions about non-scf computation in cp2k?
> Thank you very much!
> Best regards.
> Dongbo Wang
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