Effect of molecular and electronic geometries on the electronic density in FLO-SIC

Abstract

Recently, Trepte et al. [J. Chem. Phys., vol. 155, 2021] pointed out the importance of analyzing dipole moments in the Fermi-Löwdin orbital (FLO) self-interaction correction (SIC) for cyclic, planar molecules. In this manuscript, the effect of the molecular and electronic geometries on dipole moments and polarizabilities is discussed for non-cyclic molecules. Computed values are presented for water, formaldehyde, and nitromethane. Continuing the work of Schwalbe et al. [J. Chem. Phys. vol. 153, (2020)], we reconfirm that systematic numerical parameter studies are essential to obtain consistent results in density functional theory (DFT) and SIC. In agreement with Trepte et al. [J. Chem. Phys., vol. 155, 2021], DFT agrees well with experiment for dipole moments, while SIC slightly overestimates them. A Linnett double-quartet electronic geometry is found to be energetically preferred for nitromethane.

22 pages, 8 figures, 5 tables

References in corpus (8)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• A Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry
• Fermi Orbital Derivatives in Self-Interaction Corrected Density Functional Theory: Applications to Closed Shell Atoms
• Data-driven quest for two-dimensional non-van der Waals materials
• Stretched or noded orbital densities and self-interaction correction in density functional theory
• The CECAM Electronic Structure Library and the modular software development paradigm
• Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking

Cited by in corpus (1)

• Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: a Way Out of Multiple Minima and Symmetry Breaking