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dc.contributor.authorHollman, David Scott
dc.date.accessioned2014-03-04T21:02:00Z
dc.date.available2014-03-04T21:02:00Z
dc.date.issued2013-05
dc.identifier.otherhollman_david_s_201305_phd
dc.identifier.urihttp://purl.galileo.usg.edu/uga_etd/hollman_david_s_201305_phd
dc.identifier.urihttp://hdl.handle.net/10724/28761
dc.description.abstractEfficient and accurate determination of the effects of electron correlation on chemical systems is the principal task of modern computational quantum chemistry. Experience has shown that ab inito wavefunction methods provide the most reliable means of computating properties of chemical systems. The exponential scaling of the exact electron correlation problem demands the development of approximate solutions that minimize error with respect to computational effort. Herein we discuss the development and utilization of methods for computing the effects of electron correlation on chemical systems. Case studies demonstrating the importance of wavefunction methods and their applicability to experimental results are presented, and new formulas useful for the computation of spectroscopic values are derived. Finally, a new method for the efficient computation of electron correlation in large molecular systems is derived, which represents an archetype for efficient electron correlation computation in the future.
dc.languageeng
dc.publisheruga
dc.rightspublic
dc.subjectelectron structure theory
dc.subjectcomputational quantum chemistry
dc.subjectelectron correlation
dc.subjectR12 methods
dc.subjectF12 methods
dc.subjectexplicitly correlated methods
dc.subjectMøller-Plesset perturbation theory
dc.subjectatomic orbital basis methods
dc.subjectAO-MP2-F12
dc.subjectquartic force fields
dc.titleCorrelated electrons in chemical systems
dc.title.alternativetheory and practice
dc.typeDissertation
dc.description.degreePhD
dc.description.departmentChemistry
dc.description.majorChemistry
dc.description.advisorHenry F. Schaefer, III
dc.description.committeeHenry F. Schaefer, III
dc.description.committeePaul Schleyer
dc.description.committeeHenning Meyer


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