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
