Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing

dc.contributor.advisor Mark S. Gordon
dc.contributor.author Bertoni, Colleen
dc.contributor.department Chemistry
dc.date 2018-08-11T19:05:32.000
dc.date.accessioned 2020-06-30T03:02:37Z
dc.date.available 2020-06-30T03:02:37Z
dc.date.copyright Sun Jan 01 00:00:00 UTC 2017
dc.date.embargo 2001-01-01
dc.date.issued 2016-01-01
dc.description.abstract <p>In general, it is difficult to balance accuracy and computational cost in quantum chemistry calculations. One method of approaching this problem is by using classical force field methods, and another is by simplifying ab initio methods. This document discusses a merging of the two approaches, and specifically the Effective Fragment Molecular Orbital method. The fully analytic gradient for the Effective Fragment Molecular Orbital method is derived, and the implementation and accuracy are discussed. Different sets of multipole moments in the general Effective Fragment Potential method are benchmarked. Calculating the melting temperature of water using the Effective Fragment Molecular Orbital method is discussed.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/etd/15260/
dc.identifier.articleid 6267
dc.identifier.contextkey 11050928
dc.identifier.doi https://doi.org/10.31274/etd-180810-4888
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath etd/15260
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/29443
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/etd/15260/Bertoni_iastate_0097E_16253.pdf|||Fri Jan 14 20:38:17 UTC 2022
dc.subject.disciplines Physical Chemistry
dc.title Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing
dc.type article
dc.type.genre dissertation
dspace.entity.type Publication
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
thesis.degree.discipline Physical Chemistry
thesis.degree.level dissertation
thesis.degree.name Doctor of Philosophy
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