[CP2K-user] ALMO-EDA extension for fragments cleaving single bonds

Yuezhi Mao myz... at gmail.com
Tue Mar 10 06:28:34 UTC 2020


To my best knowledge it is not. The ALMO-EDA implemented in the standard 
version of cp2k corresponds to the method described in this paper: 
https://pubs.acs.org/doi/abs/10.1021/jp073685z, and it seems to be limited 
to closed-shell fragments.

On Saturday, March 7, 2020 at 6:48:30 PM UTC-8, Joe Greenstone wrote:
>
> Hi,
>
> Is this extension to ALMO-EDA for fragments cleaving single bonds 
> implemented in CP2K, and if not are there plans to implement it?
> https://www.pnas.org/content/114/48/12649
>
>
>
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