[CP2K-user] [CP2K:14881] Spin polarized calculation with xTB

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Mar 5 15:42:29 UTC 2021


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
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