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dc.contributor.authorScheurer, Maximilian
dc.contributor.authorReinholdt, Peter
dc.contributor.authorKjellgren, Erik Rosendahl
dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.contributor.authorDreuw, Andreas
dc.contributor.authorKongsted, Jacob
dc.date.accessioned2019-10-09T12:34:50Z
dc.date.available2019-10-09T12:34:50Z
dc.date.embargoEndDate2020-10-02
dc.date.issued2019-10-03
dc.description.abstractWe present a modular open-source library for polarizable embedding (PE) named CPPE. The library is implemented in C++, and it additionally provides a Python interface for rapid prototyping and experimentation in a high-level scripting language. Our library integrates seamlessly with existing quantum chemical program packages through an intuitive and minimal interface. Until now, CPPE has been interfaced to three packages, Q-Chem, Psi4, and PySCF. Furthermore, we show CPPE in action using all three program packages for a computational spectroscopy application. With CPPE, host program interfaces only require minor programming effort, paving the way for new combined methodologies and broader availability of the PE model.en_US
dc.description.sponsorshipDeutsche Forschungsgemeinschaft (DFG)en_US
dc.descriptionSource at <a href=https://doi.org/10.1021/acs.jctc.9b00758>https://doi.org/10.1021/acs.jctc.9b00758</a>.en_US
dc.identifier.citationScheurer, M., Reinholdt, P., Kjellgren, E.R., Olsen, J.M.H., Dreuw, A. & Kongsted, J. (2019). CPPE: An Open-Source C++ and Python Library for Polarizable Embedding. <i>Journal of Chemical Theory and Computation</i>. https://doi.org/10.1021/acs.jctc.9b00758en_US
dc.identifier.cristinIDFRIDAID 1733760
dc.identifier.doi10.1021/acs.jctc.9b00758
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.urihttps://hdl.handle.net/10037/16365
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.journalJournal of Chemical Theory and Computation
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/765739/EU/Training network for COmputational Spectroscopy In Natural sciences and Engineering/COSINE/en_US
dc.rights.accessRightsembargoedAccessen_US
dc.subjectVDP::Technology: 500::Information and communication technology: 550::Computer technology: 551en_US
dc.subjectVDP::Teknologi: 500::Informasjons- og kommunikasjonsteknologi: 550::Datateknologi: 551en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en_US
dc.titleCPPE: An Open-Source C++ and Python Library for Polarizable Embeddingen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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