oimeitei / quemb

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
Apache License 2.0
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Add chem pot matching molecular BE tests; Minor fix for hchain_simple fragmentation #31

Closed mscho527 closed 2 months ago

mscho527 commented 1 month ago

closes #24