Energy-Based Molecular Orbital Localization in a Specific Spatial Region
arXiv:2009.05330 · doi:10.1021/acs.jctc.0c00737
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.
arXiv comment29 pages and 7 figures
References in corpus (10)
- The electronic properties of graphene
- Graphene plasmonics
- Density matrix embedding: A simple alternative to dynamical mean-field theory
- Density matrix embedding: A strong-coupling quantum embedding theory
- Quantum embedding theories
- Automated construction of molecular active spaces from atomic valence orbitals
- eT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods
- Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
- An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
- Energy-weighted density matrix embedding of open correlated chemical fragments