The spin-flip guide to multi-reference quantum chemistry

dc.contributor.advisor Mark S. Gordon Mato, Joani
dc.contributor.department Chemistry 2019-11-04T21:53:29.000 2020-06-30T03:18:55Z 2020-06-30T03:18:55Z Thu Aug 01 00:00:00 UTC 2019 2020-07-24 2019-01-01
dc.description.abstract <p>This dissertation is themed around multi-reference methods in quantum chemistry, focusing in particular on the spin-flip family of methods. Chapter 2 contains the details of an application</p> <p>study on the excited states properties of 5-formylcytosine and 5-hydroxymethylcytosine,</p> <p>two naturally occurring cytosine derivative bases. Chapter 3 investigates the Born-</p> <p>Oppenheimer and beyond-Born-Oppenheimer stability of the experimentally elusive</p> <p>ethylenedione molecule (OCCO). Chapter 4 introduces a new spin-correct spin-flip</p> <p>quantum mechanical method based on the ORMAS-CI formalism by Ivanic, here labeled</p> <p>SF-ORMAS, while Chapter 5 expands on SF-ORMAS with analytic nuclear gradients.</p> <p>Lastly, Chapter 6 discusses the derivation and implementation of the non-adiabatic</p> <p>couplings for the SF-ORMAS method.</p>
dc.format.mimetype application/pdf
dc.identifier archive/
dc.identifier.articleid 8516
dc.identifier.contextkey 15681543
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath etd/17509
dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 21:24:43 UTC 2022
dc.subject.disciplines Physical Chemistry
dc.subject.keywords electronic structure theory
dc.subject.keywords excited states
dc.subject.keywords multi-reference methods
dc.subject.keywords quantum chemistry
dc.subject.keywords spin-flip
dc.subject.keywords theoretical chemistry
dc.title The spin-flip guide to multi-reference quantum chemistry
dc.type article
dc.type.genre dissertation
dspace.entity.type Publication
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 Physical Chemistry dissertation Doctor of Philosophy
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