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dc.contributor.advisor Scuseria, Gustavo E
dc.creatorGomez, John A.
dc.date.accessioned 2017-08-01T17:34:29Z
dc.date.available 2017-08-01T17:34:29Z
dc.date.created 2017-05
dc.date.issued 2017-03-14
dc.date.submitted May 2017
dc.identifier.citation Gomez, John A.. "Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory." (2017) Master’s Thesis, Rice University. https://hdl.handle.net/1911/96063.
dc.identifier.urihttps://hdl.handle.net/1911/96063
dc.description.abstract In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak correlation but captures a large portion of strong correlation. The theoretical description of many important processes, e.g. molecular dissociation, requires a method capable of accurately capturing both weak- and strong correlation simultaneously, and would likely benefit from a combined CC-SUHF approach. Based on what we have recently learned about SUHF written as particle-hole excitations out of a symmetry-adapted reference determinant, we here propose a heuristic coupled cluster doubles model to attenuate the dominant spin collective channel of the quadratic terms in the coupled cluster equations. Proof of principle results presented here are encouraging and point to several paths forward for improving the method further.
dc.format.mimetype application/pdf
dc.language.iso eng
dc.subjectspin projected Hartree-Fock
coupled cluster theory
strong correlation
dc.title Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory
dc.date.updated 2017-08-01T17:34:29Z
dc.type.genre Thesis
dc.type.material Text
thesis.degree.department Applied Physics
thesis.degree.discipline Natural Sciences
thesis.degree.grantor Rice University
thesis.degree.level Masters
thesis.degree.name Master of Science
thesis.degree.major Applied Physics/Chemistry


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