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dc.contributor.authorMagers, David Brandon
dc.date.accessioned2014-10-09T04:30:10Z
dc.date.available2014-10-09T04:30:10Z
dc.date.issued2014-05
dc.identifier.othermagers_david_b_201405_phd
dc.identifier.urihttp://purl.galileo.usg.edu/uga_etd/magers_david_b_201405_phd
dc.identifier.urihttp://hdl.handle.net/10724/30534
dc.description.abstractModern ab initio electronic theory provides an accurate method to compute molecular properties of subchemical accuracy. Despite recent advances and developments, many challenges arise that require special treatment for particular systems and properties. Here three theoretical challenges are addressed. First, the need of a high accuracy multireference method is discussed to properly describe radical-radical abstraction reactions in chemical combustion. Second, a warning is given against black-box computations by documenting anomalous imaginary frequencies in common planar and linear systems when post-Hartree-Fock methods are applied with insufficient basis sets. Third, an analysis is provided to quantify the qualitative concept of intramolecular dispersion by examining individual pair correlation energies.
dc.languageeng
dc.publisheruga
dc.rightspublic
dc.subjectcoupled cluster theory
dc.subjectmultireference coupled cluster theory
dc.subjectMøller-Plesset theory
dc.subjectbasis set extrapolation
dc.subjectfocal point analysis
dc.titleOvercoming three theoretical challenges in high accuracy ab initio electronic structure theory
dc.typeDissertation
dc.description.degreePhD
dc.description.departmentChemistry
dc.description.majorChemistry
dc.description.advisorWesley D. Allen
dc.description.committeeWesley D. Allen
dc.description.committeeHenry F. Schaefer, III
dc.description.committeeGary Douberly


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