Add to ORKGThe quality of momentum space electron densities obtained from a large array of density functionals is investigated through careful numerical comparison with the density obtained using reference CCSD calculations. Using a test set of 68 closed-shell molecules in their ground state and 77 different computational methods, including coupled cluster, MP2 perturbation theory, Hartree−Fock, and a total of 74 DFT functionals, including long-range corrected functionals, we confirm that DFT momentum densities generally show poorer agreement with the reference than MP2 densities. The performance of DFT functionals varies significantly with only 8 DFT functionals outperforming Hartree−Fock with respect to electron momentum densities and their spherica...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The average electron density in momentum space, viz.(γ), where γ(p) is the electron moment...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The quality of momentum space electron densities obtained from a large array of density functionals ...
The quality of momentum space electron densities obtained from a large array of density functionals ...
The experimentally obtainable moments of momentum have become a standard way to evaluate the perform...
The experimentally obtainable moments of momentum have become a standard way to evaluate the perform...
A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electron ...
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has lo...
A comparative study of dipole moments, polarizabilities and hyperpolarizabilities of 16 different mo...
Density functional theory (DFT) calculations have become widespread in both chemistry and materials,...
The energy usually serves as a yardstick in assessing the performance of approximate methods in comp...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The average electron density in momentum space, viz.(γ), where γ(p) is the electron moment...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The quality of momentum space electron densities obtained from a large array of density functionals ...
The quality of momentum space electron densities obtained from a large array of density functionals ...
The experimentally obtainable moments of momentum have become a standard way to evaluate the perform...
The experimentally obtainable moments of momentum have become a standard way to evaluate the perform...
A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electron ...
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has lo...
A comparative study of dipole moments, polarizabilities and hyperpolarizabilities of 16 different mo...
Density functional theory (DFT) calculations have become widespread in both chemistry and materials,...
The energy usually serves as a yardstick in assessing the performance of approximate methods in comp...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...
The average electron density in momentum space, viz.(γ), where γ(p) is the electron moment...
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computat...