Show simple item record

dc.contributor.authorStibrich, Nathan Joseph
dc.date.accessioned2014-03-04T16:19:37Z
dc.date.available2014-03-04T16:19:37Z
dc.date.issued2008-08
dc.identifier.otherstibrich_nathan_j_200808_ms
dc.identifier.urihttp://purl.galileo.usg.edu/uga_etd/stibrich_nathan_j_200808_ms
dc.identifier.urihttp://hdl.handle.net/10724/25060
dc.description.abstractThe high level of accuracy obtained with present computational chemistry methods is rapidly increasing with faster computing, more efficient codes, and higher levels of theory becoming available for general use. Chemical accuracy is within the field’s grasp for most small molecules. However, some investigations warrant even higher accuracy that that. In this work, the recently implemented coupled cluster with singles, doubles, triples, and perturbative quadruples [CCSDT(Q)] level of theory is exploited under the focal point scheme to attain very accurate properties for the HCCO radical and implications for its further utility are discussed.
dc.languageeng
dc.publisheruga
dc.rightspublic
dc.subjectAb initio
dc.subjectQuantum Chemistry
dc.subjectKetenyl Radical
dc.subjectHCCO
dc.subjectCoupled Cluster
dc.subjectCCSDT(Q)
dc.titleFocal point extrapolation procedures
dc.title.alternativeextension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory
dc.typeThesis
dc.description.degreeMS
dc.description.departmentChemistry
dc.description.majorChemistry
dc.description.advisorHenry F. Schaefer
dc.description.committeeHenry F. Schaefer
dc.description.committeeNigel G. Adams
dc.description.committeePaul V. R. Schleyer


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record