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dc.contributor.advisorFrediani, Luca
dc.contributor.authorGerez Sazo, Gabriel Adolfo
dc.date.accessioned2019-09-03T07:49:20Z
dc.date.available2019-09-03T07:49:20Z
dc.date.issued2019-06-01
dc.description.abstractMost chemical systems of interest are in solution. In this thesis we worked with a Multiwavelet (MW) basis to implement a Polarizable Continuum Model (PCM) in order to describe the environmental effects of a solvated system. We successfully implemented a SCRF procedure for solving the Generalized Poisson Equation (GPE) for a solvated system using a MW basis. We also present an early implementation of the variational formulation of the GPE based on the work of Lipparini et al. (2010). In this thesis we explained some of the quantum chemical methods used to solve the proble. We outlined SCF theory for Hartree-Fock and DFT methods. We explained the basics of MW methods, such as representation of functions and operators in the basis and implementations of the SCF. We outlined different solvation models and we defined a dielectric function with a smooth transition between the inside and outside of the cavity, based on the work of Fosso-Tande & Harrison (2013). We performed several tests on small molecules and outlined future developments for this method.en_US
dc.identifier.urihttps://hdl.handle.net/10037/16075
dc.language.isoengen_US
dc.publisherUiT Norges arktiske universiteten_US
dc.publisherUiT The Arctic University of Norwayen_US
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2019 The Author(s)
dc.rights.urihttps://creativecommons.org/licenses/by-nc-sa/4.0en_US
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)en_US
dc.subject.courseIDKJE-3907
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.subjectMultiwaveletsen_US
dc.subjectSolvent effecten_US
dc.subjectGeneralized Poisson Equationen_US
dc.subjectVariational implementation of GPEen_US
dc.titleCombining the Polarizable Continuum Model with Multiresolution analysis: a cavity-free approach to solvent effectsen_US
dc.typeMaster thesisen_US
dc.typeMastergradsoppgaveen_US


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Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)