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General
Input, execution, and output
Coordinates, Basis sets, Fragments
Model Hamiltonians
Structure and Reactivity
Gradients, Hessian, Thermodynamics
Spectroscopic properties
Transport properties
Analysis
Molecules built from fragments
Bond energy analysis
Localized Molecular Orbitals
Advanced charge density and bond order analysis
Controlling printed Output
Results on Output
Densf: Volume Maps
Dos: Density of States
VCD Analysis: VCDtools
PyFrag: Activation Strain Model Analysis
Accuracy and Efficiency
Restarts
Recommendations and Troubleshooting
Appendices
Examples
Required Citations
Keywords
FAQ
ADF
Documentation
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Analysis
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