ADF Manual 2026.1
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**ADF** (Amsterdam Density Functional) is a DFT engine particularly
strong in understanding and predicting structure, reactivity, and
spectra of molecules.

**Table of Contents:**

* General

  * Introduction

  * What's new in ADF 2026.1

  * Older releases

  * AMSification of ADF in AMS2020

  * Input, execution and output

  * Feature List

  * Technical remarks and Terminology

* Input, execution, and output

  * Input

  * Execution

  * Structure of the Output

* Coordinates, Basis sets, Fragments

  * Atomic coordinates

  * Basis sets and atomic fragments

  * Molecular fragments

* Model Hamiltonians

  * Electronic Configuration

  * Density Functionals (XC)

  * Relativistic effects

  * Solvents and other environments

  * Electric Field: Homogeneous, Point Charges, Polarizability

* Structure and Reactivity

  * Single point calculations

  * Geometry optimization

  * Transition state search

  * Linear Transit, PES scan

  * Nudged Elastic Band (NEB)

  * Intrinsic Reaction Coordinate (IRC)

  * Excited state optimizations

  * Molecular dynamics

* Gradients, Hessian, Thermodynamics

  * Gradients

  * Hessian

  * PES point character

  * Thermodynamics, gas phase Gibbs free energy

* Spectroscopic properties

  * Vibrational Spectroscopy

  * Time-dependent DFT

  * Excitation energies: UV/Vis, X-ray, CD, MCD

  * Excited state (geometry) optimizations

  * Vibrationally resolved electronic spectra

  * (Hyper-)Polarizabilities, ORD, magnetizabilities, Verdet constants

  * Ligand Field and Density Functional Theory (LFDFT)

  * NMR

  * ESR/EPR

  * Nuclear Quadrupole Interaction (EFG)

  * Mössbauer spectroscopy

  * GW

* Transport properties

  * Charge transfer integrals (transport properties)

  * Exciton transfer integrals

  * GREEN: Non-self-consistent Green's function calculation

* 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

  * Precision and Self-Consistency

  * Basis Set Superposition Error (BSSE)

  * Control of Program Flow

  * Technical Settings

* Restarts

  * ADF Restart files

  * The restart key

  * Structure of the restart file

* Recommendations and Troubleshooting

  * Recommendations

  * Troubleshooting

* Appendices

  * Basis set file format

  * Elements of the Periodic Table

  * Multiplet States

  * Dirac program: relativistic core potentials

  * Symmetry

  * Binary result files

  * Error messages

  * Warnings

* Required Citations

  * General References

  * Feature References

  * External programs and libraries

* Examples

* Keywords

* KF output files

* FAQ
