[CP2K:10070] DFTB3 SK_FILE fromat

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Mar 8 08:15:20 UTC 2018


adding parameters to previously optimized functions is always
risky. In any case you need to adapt the parameters and do extensive


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: Sal 
Sent by: cp... at googlegroups.com
Date: 03/07/2018 04:23PM
Subject: Re: [CP2K:10070] DFTB3 SK_FILE fromat

Dear Juerg,
Thank you very much for your message.
This may explain the reason my system behaves abnormally (i.e. water molecules in the QM region interact strongly with the MM region to the extend that they form clusters near the QM boundary). 
I have one last question:
Is it meaningful to use the scc/a1-a2.spl files and add the SUBSYS/KIND/DFTB3_PARAM with the DIAGONAL_DFTB3 and HB_SR_PARAM=4.00?

Thanks again,

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