Analysis

Fragment Analysis in ADF
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Keywords: ADF, atomic and molecular fragments, fragment orbitals, energy levels, spin and occupation

Energy Decomposition Analysis (EDA)
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Keywords: ADF, EDA, EDA-NOCV, Bonding energy, electrostatic interaction, Pauli repulsion, orbital interactions, preparation energy, unrestricted fragments

QTAIM (Bader), localized orbitals and conceptual DFT
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Keywords: ADF, Quantum Theory of Atoms In Molecules (QTAIM), bond analysis, bond critical points, Localized Orbitals, NBO, atomic charges, conceptual DFT, Fukui functions, dual descriptor

Visualization of densities, orbitals potentials, …
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Keywords: ADF, electron density, orbitals, potentials, isosurfaces, multiple isosurface, colormaps, plane

Fukui Functions and the Dual Descriptor
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Keywords: ADF, Conceptual DFT, Fukui functions, condensed Fukui, dual descriptor, QTAIM

Interacting Quantum Atoms (IQA)
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Keywords: ADF, interacting quantum atoms, QTAIM, bonding analysis, energy decomposition analysis

Fragment Orbitals in DFTB
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Keywords: DFTB, atomic and molecular fragments, fragment orbitals, energy levels

Periodic Energy Decomposition Analysis - PEDA
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Keywords: BAND, energy decomposition analysis, adsorption on surfaces, fragments

PEDA-NOCV - decomposing the orbital relaxation term
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Keywords: BAND, energy decomposition analysis, natural orbitals for chemical valency, NOCV deformation density, lone-pair

PEDA-NOCV for Spin Unrestricted Calculations
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Keywords: BAND, unrestricted DFT, energy decomposition analysis, natural orbitals for chemical valency, NOCV deformation density

Band Structure and COOP
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Keywords: BAND, band structure, density of states, Brillouin zone, crystal-orbital overlap populations, chemical bonding

Bands, DOS, and the Fermi surface
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Keywords: BAND, band structure, density of states, Brillouin zone, crystal-orbital overlap populations, chemical bonding, Fermi surface, spin-orbit

Restart the DOS or band structure with BAND
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Keywords: BAND, band structure, density of states,restart

Periodic Energy Decomposition of the Tetrahydrofuran/Si(001) System
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Keywords: BAND, unrestricted DFT, periodic energy decomposition analysis, natural orbitals for chemical valency (NOCV) orbitals

Charge Displacement
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Keywords: ADF, charge transfer, charge-displacement function, natural orbitals for chemical valency (NOCV) orbitals

Relative energy gradient (REG) analysis along a PES Scan (1D)
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Keywords: ADF, interacting quantum atoms, QTAIM, bonding analysis, energy decomposition analysis