CHECK_ATOMIC_CHARGES

[Evelyn Navarro]

Hello,All

I would like to know about CHECK_ATOMIC_CHARGES, which is used in XTB.Can't it be turned off?If it's F, does it have to be the wrong answer?Are there any cases where it's F?

Best wishes,  

Evelyn

[hut...@chem.uzh.ch]

Hi

yes you can turn the check off:

CP2K_INPUT / FORCE_EVAL / DFT / QS / XTB --> CHECK_ATOMIC_CHARGES False

If you do this, you have to check that the program converged on a physically
meaningful state by inspecting the Mulliken charges.
Often you can switch back to the default once you have converged your system
once and you proceed using restarts.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Evelyn Navarro"
Sent by: cp...@googlegroups.com
Date: 03/30/2021 04:46AM
Subject: [CP2K:15039] CHECK_ATOMIC_CHARGES

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