Pelib: The Polarizable Embedding Library

Software OPEN SOURCE
Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Steinmann, Casper; Steindal, Arnfinn Hykkerud;
(2014)
  • Publisher: Zenodo
  • Related identifiers: doi: 10.5281/zenodo.1209618
  • Subject: Computational Chemistry | Quantum Chemistry | QM/MM | Polarizable Embedding | Multiscale Modeling

<p>The PE library is an implementation of the&nbsp;polarizable embedding (PE) model which is fully polarizable fragment-based quantum-classical approach, as described in the following scientific works</p> <ul> <li> <p>Olsen, J. M. H.,&nbsp;Aidas, K., and Kon... View more
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