dc.contributor.advisor | Lexander, Marcus Takvam | |
dc.contributor.author | Dybdal, Ingrid | |
dc.date.accessioned | 2023-06-14T17:20:04Z | |
dc.date.available | 2023-06-14T17:20:04Z | |
dc.date.issued | 2023 | |
dc.identifier | no.ntnu:inspera:146699659:65948493 | |
dc.identifier.uri | https://hdl.handle.net/11250/3071428 | |
dc.description.abstract | I denne oppgaven undersøkes Hartree-Fock og tetthetsfunksjonal teori (DFT) for bruk i geometrioptimalisering. Teorien bak Hartree-Fock og DFT er beskrevet grundig, og et uttrykk for molekylær gradient er utledet for Hartree-Fock. En benchmarkingstudie av Brémond og kolleger brukes som basis for diskusjon av 62 exchange-korrelasjonsfunksjonaler, inkludert Hartree-Fock og tre post-Hartree-Fock metoder, hvor bare MP2 diskuteres. ECFene diskuteres ved bruk av resultater fra denne og andre studier, og deres respektive typiske utfordringer. | |
dc.description.abstract | In this thesis, Hartree-Fock and density functional theory are examined for use in geometry optimization procedures. The theory behind Hartree-Fock and DFT is thoroughly described, and a molecular gradient expression is derived for Hartree-Fock. A benchmarking study by Brémond and coworkers is used as basis for discussion of 62 exchange-correlation functionals, including Hartree-Fock and three post-Hartree-Fock methods, where only MP2 is discussed. The ECFs are discussed using results from this and other studies, and their respective common challenges. | |
dc.language | eng | |
dc.publisher | NTNU | |
dc.title | Hartree-Fock and Density Functional Theory methods used for Molecular Geometry Optimization | |
dc.type | Bachelor thesis | |