Energy-Based Molecular Orbital Localization in a Specific Spatial Region

TL;DR

This paper introduces a new energy-based method for localizing molecular orbitals in specific regions, improving computational efficiency for high-level electron correlation calculations.

Contribution

The paper presents a novel energy-based localization procedure that effectively localizes molecular orbitals in specific regions, enhancing multiscale and multilevel Hartree-Fock approaches.

Findings

Achieves near-perfect agreement with reference values for ground state properties.

Reduces computational cost by localizing orbitals, enabling larger systems to be studied.

Applicable to both conjugated and non-conjugated systems.

Abstract

We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized molecular orbitals are used in a multiscale framework based on the multilevel Hartree-Fock approach. An almost perfect agreement with reference values is achieved for both ground state properties, such as dipole moments, and local excitation energies calculated at the coupled cluster level. The proposed approach is useful to extend the application range of high level electron correlation methods. In fact, the reduced number of molecular orbitals can lead to a large reduction in the computational cost of correlated calculations.