[DFTB-Plus-User] pipek-mezey localization

James A Charles charlesj at purdue.edu
Wed Nov 7 16:54:40 CET 2018


Hello,


I had a quick question about the Pipek-Mezey localization in DFTB+. I am familiar with Wannier localization like in Wannier90. This is a localization that yields orthogonal basis functions.

Should pipek-mezey yield orthogonal basis functions?


Thanks,

James
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