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.
| Identifer | oai:union.ndltd.org:unt.edu/info:ark/67531/metadc801919 |
| Date | 05 1900 |
| Creators | Jeffrey, Chris C. |
| Contributors | Wilson, Angela K., Cundari, Thomas R., Marshall, Paul, 1960- |
| Publisher | University of North Texas |
| Source Sets | University of North Texas |
| Language | English |
| Detected Language | English |
| Type | Thesis or Dissertation |
| Format | iv, 55 pages : illustrations (some color), Text |
| Rights | Public, Jeffrey, Chris C., Copyright, Copyright is held by the author, unless otherwise noted. All rights reserved. |
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