Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition
Jeffrey Keyes, Carlos Jimenez-Hoyos
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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