[CP2K-user] [CP2K:12869] Citation for PNNL semiempirical

MD Simulation mdsimula... at gmail.com
Mon Feb 10 17:44:05 UTC 2020


Thanks.  There's not a citation on the QS/METHOD section: 
https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#METHOD

On Sunday, February 9, 2020 at 2:02:20 PM UTC-5, tkuehne wrote:
>
> Please have a look at: https://pubs.acs.org/doi/abs/10.1021/jp110481m
> and references therein. 
>
> Cheers, 
> Thomas
>
> Am 09.02.2020 um 18:04 schrieb MD Simulation <mdsi... at gmail.com 
> <javascript:>>:
>
> Is there a citation for the PNNL semiempirical?
>
> Thanks
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
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