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Published July 30, 2020 | Version 1.4.3
Software Open

PElib: The Polarizable Embedding library

  • 1. UiT The Arctic University of Norway
  • 2. University of Southern Denmark
  • 3. University of Tromsø

Description

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:

New features in 1.4 include polarizable density embedding (PDE), FixSol solvation model with FIXPVA2 cavity tesselation, and support for AMOEBA potential.

Files

pelib-1.4.3.zip

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Additional details

Related works