IOP roadmap : semiempirical methods
Bannwarth, Christoph and Hourahine, Ben and Moussa, Jonathan (2024) IOP roadmap : semiempirical methods. Electronic Structure. ISSN 2516-1075 (https://doi.org/10.1088/2516-1075/ad48ec)
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Abstract
Semiempirical electronic structure methods reduce the cost of solving the many-body Schr¨odinger equation by simple models and approximate solutions and mitigate the resulting errors with parameters fitted to reference data, either from experiments or higher levels of theory. Typically, they use a minimal atomic orbital basis set, parameterized multi-center integral approximations, and mean-field calculations based on Hartree-Fock (HF) theory or density-functional theory (DFT). The semiempirical H¨uckel method for π electrons was proposed only a year after HF theory in 1931, and it inspired more general models based on the zero-differential overlap (ZDO) approximation in the 1950’s. By the 1980’s, this had been further refined into the neglect of diatomic differential overlap (NDDO) approximation and developed into popular thermochemistry models such as AM1 and PM3, which are implemented in the MOPAC program
ORCID iDs
Bannwarth, Christoph, Hourahine, Ben ORCID: https://orcid.org/0000-0002-7667-7101 and Moussa, Jonathan;-
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Item type: Article ID code: 89188 Dates: DateEvent8 May 2024Published8 May 2024Published Online1 May 2024Accepted9 August 2023SubmittedSubjects: Science > Chemistry
Technology > Electrical engineering. Electronics Nuclear engineeringDepartment: Faculty of Science > Physics
Strategic Research Themes > Measurement Science and Enabling TechnologiesDepositing user: Pure Administrator Date deposited: 10 May 2024 13:33 Last modified: 02 Sep 2024 01:06 URI: https://strathprints.strath.ac.uk/id/eprint/89188