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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.

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Spelling suggestions: "subject:"multireference lanthanide"" "subject:"multireferenced lanthanide""

1

Applications of Single Reference Methods to Multi-Reference Problems

Jeffrey, Chris C. 05 1900 (has links)
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.
density function theory
multi-reference lanthanide
lanthanide trifluoride
non-dynamical correlation
Density functionals.
Mathematical optimization.
Rare earth metals.
Quantum chemistry.

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