at Google ScholarTitle data
Margraf, Johannes T. ; Dral, Pavlo O.:
What is semiempirical molecular orbital theory approximating?
In: Journal of Molecular Modeling.
Vol. 25
(2019)
.
- 119.
ISSN 0948-5023
DOI: https://doi.org/10.1007/s00894-019-4005-8
Abstract in another language
We elucidate the approaches used to incorporate electron correlation in existing semiempirical molecular orbital theory (SEMO) methods and compare them with the techniques used in other quantum chemical methods. After analyzing expressions for electron correlation in ab initio wavefunction theory, density functional theory, and density functional-based tight-binding (TB) methods, we suggest a framework for developing hybrid TB-SEMO methods. We provide a numerical proof-of-concept for such a method based on the OM2 method.
Further data
| Item Type: | Article in a journal |
|---|---|
| Refereed: | Yes |
| Institutions of the University: | Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Künstliche Intelligenz in der physiko-chemischen Materialanalytik Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Künstliche Intelligenz in der physiko-chemischen Materialanalytik > Chair Künstliche Intelligenz in der physiko-chemischen Materialanalytik - Univ.-Prof. Dr. Johannes Theo Margraf |
| Result of work at the UBT: | No |
| DDC Subjects: | 500 Science > 540 Chemistry |
| Date Deposited: | 13 Nov 2023 13:30 |
| Last Modified: | 13 Nov 2023 13:30 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/87672 |