[HTML][HTML] Dyson-orbital concepts for description of electrons in molecules
JV Ortiz - The Journal of chemical physics, 2020 - pubs.aip.org
Dyson orbitals, their electron-binding energies, and probability factors provide descriptions
of electrons in molecules that are experimentally verifiable and that generalize qualitatively …
of electrons in molecules that are experimentally verifiable and that generalize qualitatively …
New-Generation Electron-Propagator Methods for Molecular Electron-Binding Energies
A new generation of electron-propagator methods for the calculation of electron binding
energies has surpassed its antecedents with respect to accuracy, efficiency, and …
energies has surpassed its antecedents with respect to accuracy, efficiency, and …
New-Generation Electron-Propagator Methods for Calculations of Electron Affinities and Ionization Energies: Tests on Organic Photovoltaic Molecules
A new generation of ab initio electron-propagator self-energies recently superseded its
antecedents' accuracy and computational efficiency in calculating vertical ionization …
antecedents' accuracy and computational efficiency in calculating vertical ionization …
A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies
A new generation of diagonal self-energies for the calculation of electron removal energies
of molecules and molecular ions that has superseded its predecessors with respect to …
of molecules and molecular ions that has superseded its predecessors with respect to …
Electron propagator self-energies versus improved GW100 vertical ionization energies
Ab initio electron propagator (EP) methods that are free of adjustable parameters in their self-
energy formulae and in the generation of their orbital bases have been applied to the …
energy formulae and in the generation of their orbital bases have been applied to the …
A new generation of diagonal self-energies for the calculation of electron removal energies
A new generation of diagonal self-energy approximations in ab initio electron propagator
theory for the calculation of electron removal energies of molecules and molecular ions has …
theory for the calculation of electron removal energies of molecules and molecular ions has …
Recent progress in electron-propagator, extended-Koopmans-theorem and self-consistent-field approaches to the interpretation and prediction of electron binding …
JV Ortiz - Advances in Quantum Chemistry, 2022 - Elsevier
Advances in three methodologies for the prediction and interpretation of molecular electron
binding energies are reviewed. Electron-propagator self-energies in the diagonal, or …
binding energies are reviewed. Electron-propagator self-energies in the diagonal, or …
Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC (2) models
The CC2 and ADC (2) wave function models and their spin-component scaled modifications
are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs) …
are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs) …
Benchmarking model chemistry composite calculations for vertical ionization potential of molecular systems
B Wang, Y Ding, X Tian - Chinese Chemical Letters, 2024 - Elsevier
In chemical science, the vertical ionization potential (VIP) is a crucial metric for
understanding the electronegativity, hardness and softness of chemical material systems as …
understanding the electronegativity, hardness and softness of chemical material systems as …
Spin-component-scaled ΔMP2 parametrization: Toward a simple and reliable method for ionization energies
S Śmiga, I Grabowski - Journal of Chemical Theory and …, 2018 - ACS Publications
A practical, accurate, and cost-and implementation-free method (ΔMP2-SOS (IP)) for the
calculation of vertical ionization potentials is proposed. The simple method is based on a …
calculation of vertical ionization potentials is proposed. The simple method is based on a …