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Applications of Single Reference Methods to Multi-Reference Problems

Density functional theory is an efficient and useful method of solving single-reference computational chemistry problems, however it struggles with multi-reference systems. Modifications have been developed in order to improve the capabilities of density functional theory. In this work, density functional theory has been successfully applied to solve multi-reference systems with large amounts of non-dynamical correlation by use of modifications. It has also been successfully applied for geometry optimizations for lanthanide trifluorides.

Identiferoai:union.ndltd.org:unt.edu/info:ark/67531/metadc801919
Date05 1900
CreatorsJeffrey, Chris C.
ContributorsWilson, Angela K., Cundari, Thomas R., Marshall, Paul, 1960-
PublisherUniversity of North Texas
Source SetsUniversity of North Texas
LanguageEnglish
Detected LanguageEnglish
TypeThesis or Dissertation
Formativ, 55 pages : illustrations (some color), Text
RightsPublic, Jeffrey, Chris C., Copyright, Copyright is held by the author, unless otherwise noted. All rights reserved.

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