Localized orbital corrections for density functional calculations on transition metal containing systems
Author:
Funder
Department of Energy
Publisher
Elsevier BV
Subject
Materials Chemistry,Physical and Theoretical Chemistry,Inorganic Chemistry
Reference60 articles.
1. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods
2. Explicitly correlated composite thermochemistry of transition metal species
3. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?
4. Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes
5. Density-functional exchange-energy approximation with correct asymptotic behavior
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1. Reference Vertical Excitation Energies for Transition Metal Compounds;Journal of Chemical Theory and Computation;2023-11-15
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3. Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals;Journal of Chemical Theory and Computation;2022-04-04
4. Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches;Journal of Chemical Theory and Computation;2022-02-22
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