Analysis

See also:

ADF-GUI tutorial: all ADF tutorials, fragment analysis

Examples: analysis

• Molecules built from fragments
• Bond energy analysis
  • Bond energy details
  • Notes on double-hybrid functionals and MP2
  • Total energy evaluation
  • Interacting Quantum Atoms (IQA)
• Localized Molecular Orbitals
  • Boys-Foster and Pipek-Mezey localization
  • Reduction of Orbital Space Extent (ROSE)
  • Natural Bond Orbitals (NBO)
• Advanced charge density and bond order analysis
  • Charges, Populations
  • Bond orders
  • ETS-NOCV: Natural Orbitals for Chemical Valence
  • Adfnbo, gennbo: NBO analysis
  • QTAIM: Atoms in Molecules
  • Conceptual DFT
  • adf2damqt: DAMQT interface
  • FOD: fractional orbital density
• Controlling printed Output
  • Print / NoPrint
  • Debug
  • Eprint
  • Eprint subkeys vs. Print switches
  • Other Eprint subkeys
  • Reduction of output
• Results on Output
  • Electronic Configuration
  • Mulliken populations
  • Hirshfeld charges, Voronoi deformation density
  • Multipole derived charges
  • Charges Derived from the Electrostatic Potential
  • Charge model 5
  • Bond order analysis
  • Dipole moment, Quadrupole moment, Electrostatic potential
  • Fragments and Basis Functions
  • MO analysis
  • Bond energy analysis
• Densf: Volume Maps
  • Input
  • Result: TAPE41
• Dos: Density of States
  • Introduction
  • Mulliken population analysis
  • Density of states analyses based on Mulliken population analysis
  • Generalizations of OPDOS, GPDOS, PDOS
  • Input
• VCD Analysis: VCDtools
• PyFrag: Activation Strain Model Analysis
  • Requirements
  • Running PyFrag
  • Specifying the Trajectory
  • Molecular Fragments
  • ADF Options
  • Analysis Options