localization functionality extensions

nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry

http://nwchemgit.github.io

Other

484 stars 161 forks source link

localization functionality extensions #925

Closed jautschbach closed 6 months ago

jautschbach commented 6 months ago

IBO and Pipek-Mezey localization now works for occupied and virtuals in spin-restricted and spin-unrestricted calculations. New example jobs were added in QA.

edoapra commented 6 months ago

@jautschbach Thanks for the contribution