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  • Analysis
    • Molecules built from fragments
    • Bond energy analysis
    • Localized Molecular Orbitals
    • Advanced charge density and bond order analysis
    • Controlling printed Output
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    • Densf: Volume Maps
    • Dos: Density of States
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ADF
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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
    • Perturbed Localized Molecular Orbitals
  • 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
    • 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
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