[CP2K-user] [CP2K:19237] About the Block Localized Wave Functions in CP2K

ghifi37 ghifi37 at gmail.com
Sat Sep 9 13:02:18 UTC 2023

Hello all,

It's said that the energy decomposition analysis based on block localized 
wave functions (BLW-EDA) has been implemented in CP2K in the literature 
"Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by 
Block Localized Wave Functions(DOI: 10.1021/acs.jctc.8b00957)". However, I 
failed to find anything about BLW-EDA in the CP2K manual or groups except 
something about ALMO. 
Would you please advise me on some keywords about BLW-EDA in the input file 
for CP2K? Anything is welcome!

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