Unrestricted - update be2puffin

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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Unrestricted - update be2puffin #20

Closed lweisburn closed 4 months ago

lweisburn commented 4 months ago

Updating be2puffin for QM/MM and unrestricted options, add unrestricted fragment orbital information