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Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition

  • Jeffrey Keyes
  • Carlos Jimenez-Hoyos
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Abstract

We propose the use of an a priori localization method based on separating the molecule into fragments to generate a wavefunction suitable for post Hartree-Fock methods. A quasi-Newton approach utilizing Thouless rotation is developed to optimize the strictly localized molecular orbitals(sLMO). We discuss the properties of the sLMO-HF wavefunction and compare it to the tail deleted a posteriori localization methods that are usually done in preparation of post Hartree-Fock methods. We then discuss the effects of choosing different fragmentation patterns and basis sets.

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Cite

BibTeXRIS
BibTeX
@misc{keyes2026strictly,
  title = {{Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition}},
  author = {Jeffrey Keyes and Carlos Jimenez-Hoyos},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.00123},
  eprint = {2610.00123},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.00123},
}
RIS
TY  - UNPB
TI  - Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition
AU  - Jeffrey Keyes
AU  - Carlos Jimenez-Hoyos
PY  - 2026
DA  - 2026/10/01
PB  - arXiv
DO  - 10.48550/arxiv.2610.00123
UR  - https://arxiv.org/abs/2610.00123
AB  - We propose the use of an a priori localization method based on separating the molecule into fragments to generate a wavefunction suitable for post Hartree-Fock methods. A quasi-Newton approach utilizing Thouless rotation is developed to optimize the strictly localized molecular orbitals(sLMO). We discuss the properties of the sLMO-HF wavefunction and compare it to the tail deleted a posteriori localization methods that are usually done in preparation of post Hartree-Fock methods. We then discuss the effects of choosing different fragmentation patterns and basis sets.
ER  -