2 Input

2.1 Introduction
Format of the Input file
Examples
Setting up an Input File
2.2 Structure of the input
General Input Features
Title, Comments and Ignore
Defining variables and functions
Units
Execution flow*
2.3 Geometry
Lattice vectors
Coordinates of atoms in the unit cell
Natural coordinates
Labels for points in k space
Selected atoms
2.4 Model Hamiltonian
Density Functional
Relativistic Effects
2.5 Precision and Performance
General accuracy parameter
Fine tuning integration in real space
Numerical integration in reciprocal space
Basis and fit set
Technical Settings*
IO settings*
2.6 Restarts
Restart key
Plots of the density, potential, and many more properties
Orbital plots
Grid
LDOS (STM)
Complete example scripts for visualisation
2.7 Structure and Reactivity
Nuclear energy gradients*
Geometry optimization
Numerical frequencies (Hessian)
Transition state search
Partial Hessian and (pre)optimizations
Constrained optimization
Selected atoms
2.8 Spectroscopic properties
Time-dependent DFT
ESR
Electric Field Gradient (EFG)
2.9 Printed Output
Print key
Debug key*
2.10 More Analysis
Charges
Density of States
Form factors
Fragments
2.11 Expert options*
Symmetry
Excited states

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