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dc.contributor.authorDi Remigio, Roberto
dc.contributor.authorSteindal, Arnfinn Hykkerud
dc.contributor.authorMozgawa, Krzysztof
dc.contributor.authorWeijo, Ville
dc.contributor.authorCao, Hui
dc.contributor.authorFrediani, Luca
dc.date.accessioned2019-02-07T09:36:54Z
dc.date.available2019-02-07T09:36:54Z
dc.date.issued2018-11-25
dc.description.abstractPCMSolver is an open‐source library for continuum electrostatic solvation. It can be combined with any quantum chemistry code and requires a minimal interface with the host program, greatly reducing programming effort. As input, PCMSolver needs only the molecular geometry to generate the cavity and the expectation value of the molecular electrostatic potential on the cavity surface. It then returns the solvent polarization back to the host program. The design is powerful and versatile: minimal loss of performance is expected, and a standard single point self‐consistent field implementation requires no more than 2 days of work. We provide a brief theoretical overview, followed by two tutorials: one aimed at quantum chemistry program developers wanting to interface their code with PCMSolver, the other aimed at contributors to the library. We finally illustrate past and ongoing work, showing the library's features, combined with several quantum chemistry programs.en_US
dc.descriptionThis is the peer reviewed version of the following article: Di Remigio, R., Steindal, A.H., Mozgawa, K., Weijo, V., Cao, H. & Frediani, L. (2018). PCMSolver: an Open-Source Library for Solvation Modeling. <i>International Journal of Quantum Chemistry, 119</i>(1), which has been published in final form at <a href=https://doi.org/10.1002/qua.25685> https://doi.org/10.1002/qua.25685</a>. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.en_US
dc.identifier.citationDi Remigio, R., Steindal, A.H., Mozgawa, K., Weijo, V., Cao, H. & Frediani, L. (2018). PCMSolver: an Open-Source Library for Solvation Modeling. <i>International Journal of Quantum Chemistry, 119</i>(1). https://doi.org/10.1002/qua.25685en_US
dc.identifier.cristinIDFRIDAID 1613074
dc.identifier.doi10.1002/qua.25685
dc.identifier.issn0020-7608
dc.identifier.issn1097-461X
dc.identifier.urihttps://hdl.handle.net/10037/14639
dc.language.isoengen_US
dc.publisherWileyen_US
dc.relation.journalInternational Journal of Quantum Chemistry
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/261873/Norway/Stochastic Methods for Molecular Chiroptical Properties//en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectcontinuum solvationen_US
dc.subjectmodular programmingen_US
dc.subjectopen‐sourceen_US
dc.titlePCMSolver: an Open-Source Library for Solvation Modelingen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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