Analysis¶

Fragment Analysis in ADF

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

Energy Decomposition Analysis (EDA)

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

QTAIM (Bader), localized orbitals and conceptual DFT

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, …

Keywords: ADF, electron density, orbitals, potentials, isosurfaces, multi isosurface, colormaps, cut plane

Fukui Functions and the Dual Descriptor

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

Interacting Quantum Atoms (IQA)

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

Fragment Orbitals in DFTB

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

Periodic Energy Decomposition Analysis - PEDA

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

PEDA-NOCV - decomposing the orbital relaxation term

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

PEDA-NOCV for Spin Unrestricted Calculations

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

Band Structure and COOP

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

Bands, DOS, and the Fermi surface

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

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

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

Charge Displacement

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

A relative energy gradient (REG) analysis along a PES Scan (1D)

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