Analysis
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* Fragment Analysis in ADF

* Energy Decomposition Analysis (EDA)

* QTAIM (Bader), localized orbitals and conceptual DFT

* Visualization of densities, orbital potentials, etc.

* Fukui Functions and the Dual Descriptor

* Interacting Quantum Atoms (IQA)

* Fragment Orbitals in DFTB

* Periodic Energy Decomposition Analysis - PEDA

* PEDA-NOCV - decomposing the orbital relaxation term

* PEDA-NOCV for Spin Unrestricted Calculations

* Band Structure and COOP

* Bands, DOS, and the Fermi surface

* Restart the DOS or band structure with BAND

* Periodic Energy Decomposition of the Tetrahydrofuran/Si(001) System

* Charge Displacement

* Relative energy gradient (REG) analysis along a PES Scan (1D)

Fragment Analysis in ADF[image]

**Keywords:** ADF, atomic and molecular fragments, fragment orbitals,
energy levels, spin and occupation

Energy Decomposition Analysis (EDA)[image]

**Keywords:** ADF, EDA, EDA-NOCV, Bonding energy, electrostatic
interaction, Pauli repulsion,  orbital interactions, preparation
energy, unrestricted fragments

QTAIM (Bader), localized orbitals and conceptual DFT[image]

**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, orbital potentials, etc.[image]

**Keywords:** ADF, electron density, orbitals, potentials,
isosurfaces, multiple isosurface, colormaps, plane

Fukui Functions and the Dual Descriptor[image]

**Keywords:** ADF, Conceptual DFT, Fukui functions, condensed Fukui,
dual descriptor, QTAIM

Interacting Quantum Atoms (IQA)[image]

**Keywords:** ADF, interacting quantum atoms, QTAIM, bonding analysis,
energy decomposition analysis

Fragment Orbitals in DFTB[image]

**Keywords:** DFTB, atomic and molecular fragments, fragment orbitals,
energy levels

Periodic Energy Decomposition Analysis - PEDA[image]

**Keywords:** BAND, energy decomposition analysis, adsorption on
surfaces, fragments

PEDA-NOCV - decomposing the orbital relaxation term[image]

**Keywords:** BAND, energy decomposition analysis, natural orbitals
for chemical valency, NOCV deformation density, lone-pair

PEDA-NOCV for Spin Unrestricted Calculations[image]

**Keywords:** BAND, unrestricted DFT, energy decomposition analysis,
natural orbitals for chemical valency, NOCV deformation density

Band Structure and COOP[image]

**Keywords:** BAND, band structure, density of states, Brillouin zone,
crystal-orbital overlap populations, chemical bonding

Bands, DOS, and the Fermi surface[image]

**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[image]

**Keywords:** BAND, band structure, density of states,restart

Periodic Energy Decomposition of the Tetrahydrofuran/Si(001)
System[image]

**Keywords:** BAND, unrestricted DFT, periodic energy decomposition
analysis, natural orbitals for chemical valency (NOCV) orbitals

Charge Displacement[image]

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

Relative energy gradient (REG) analysis along a PES Scan (1D)[image]

**Keywords:** ADF, interacting quantum atoms, QTAIM, bonding analysis,
energy decomposition analysis
