Applications of Single Reference Methods to Multi-Reference Problems

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Description

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.

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iv, 55 pages : illustrations (some color)

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Jeffrey, Chris C. May 2015.

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  • Jeffrey, Chris C.

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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.

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iv, 55 pages : illustrations (some color)

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  • May 2015

Added to The UNT Digital Library

  • Feb. 9, 2016, 4:37 p.m.

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  • Feb. 21, 2017, 10:43 a.m.

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Jeffrey, Chris C. Applications of Single Reference Methods to Multi-Reference Problems, thesis, May 2015; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc801919/: accessed October 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; .