Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition
Year: 2026
Type: preprint
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.
Source: arXiv (Cornell University)
Authors: Keyes, Jeffrey, Jimenez-Hoyos, Carlos
Institution: Wesleyan University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7216569847