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PElib: The Polarizable Embedding library

Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Steinmann, Casper; Steindal, Arnfinn Hykkerud; Nørby, Morten Steen; Reinholdt, Peter

The PE library is an implementation of the polarizable embedding (PE) model which is a fully polarizable fragment-based quantum-classical approach, as described in the following works:

New features in 1.2 include magnetic gradient using GIAOs as described in:

New features in 1.3 include molecular gradient and effective external fields as described in:

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