software . 2014

Pelib: The Polarizable Embedding Library

Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Steinmann, Casper; Steindal, Arnfinn Hykkerud; Nørby, Morten Steen; Reinholdt, Peter;
Open Access
  • Published: 01 Jan 2014
  • Publisher: Zenodo
Abstract
<p>The PE library is an implementation of the&nbsp;polarizable embedding (PE) model which is a fully polarizable fragment-based quantum-classical approach, as described in the following&nbsp;works:</p> <ul> <li> <p>Olsen, J. M. H.,&nbsp;Aidas, K., and Kongsted, J., J. Chem. Theory Comput. 6,&nbsp;2010,&nbsp;pp 3721&ndash;3734&nbsp;(<a href="https://doi.org/10.1021/ct100380">https://doi.org/10.1021/ct100380</a>)</p> </li> <li> <p>Olsen, J .M. H.&nbsp;and Kongsted, J., Adv. Quantum Chem. 61, 2011, pp 107-143 (<a href="https://doi.org/10.1016/B978-0-12-386013-2.00003-6">https://doi.org/10.1016/B978-0-12-386013-2.00003-6</a>)</p> </li> <li> <p>Olsen, J. M. H.,&nbsp;...
Subjects
free text keywords: Computational Chemistry, Quantum Chemistry, QM/MM, Polarizable Embedding, Multiscale Modeling
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Provider: Datacite
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