[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!
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/0d0ed3b8-bc72-4371-9da3-92b62ab4c5c8n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230909/65778cba/attachment.htm>
More information about the CP2K-user
mailing list