[CP2K-user] [CP2K:14883] Spin polarized calculation with xTB

[Pierre-André Cazade]

Dear Juerg,

It's a very interesting topic. Provided what you described in your reply,
is it possible to use xTB for a triplet state? If yes, is it necessary to
use UKS, since the Hamiltonian doesn't have spin-dependence?

Regards,
Pierre

On Fri, Mar 5, 2021 at 3:42 PM <hut... at chem.uzh.ch> wrote:

> Hi
>
> you can use unrestricted calculations also with xTB. However,
> the xTB Hamiltonian doesn't have a spin dependence. So what you
> get is the same as using a restricted open shell calculation.
> Unrestricted is double the work, but can use OT methods.
> Restricted open shell (ROKS will not work btw) will need
> diagonalization and smearing. What is more efficient in the end
> might depend on your system.
>
> best regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "Mauro Sgroi"
> Sent by: cp... at googlegroups.com
> Date: 03/05/2021 09:33AM
> Subject: [CP2K:14881] Spin polarized calculation with xTB
>
> Dear all,
> I'm trying to understand if it is possible to use xTB to perform spin
> polarized calculations.
> If yes, which is the right way to proceed?
> Is there an howto to follow?
>
> Thannks a lot and best regards,
> Mauro Sgroi
> Centro Ricerche FIAT
> Italy
>
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