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
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Juerg Hutter Phone :
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Institut für Chemie C FAX :
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Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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Date: 03/05/2021 09:33AM
Subject: [CP2K:14881] Spin polarized calculation with xTB
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