search

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
4 stars 6 forks source link

Unrestricted - update be2puffin #20

Closed lweisburn closed 3 months ago

lweisburn commented 3 months ago

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