2 INPUT
2.1 Introduction
Minimal input
2.2 Structure of the input
Delimiters
Uppercase and lowercase
Keywords
Interpretation of Input
Link-in Input files
Title and Comment
Layout of input
2.3 Coordinates, basis sets, fragments
Atomic coordinates
Basis sets and atomic fragments
Molecular fragments
2.4 Model Hamiltonians
Electronic Configuration
Density Functional
Relativistic effects
Solvents and other environments
Electric Field: Homogeneous and Point Charges
2.5 Structure and Reactivity
Run Types
Geometry Optimization
Transition State
Linear Transit
Intrinsic Reaction Coordinate
Climbing-Image Nudged Elastic Band
Special Features
Frequencies
Smoothing of Gradients
DFTB
2.6 Spectroscopic properties
IR spectra, (resonance) Raman, VCD
Time-dependent DFT
Excitation energies: UV/Vis spectra, X-ray absorption, CD, MCD
(Hyper-)Polarizabilities, dispersion coefficients, ORD, magnetizabilities
NMR
ESR/EPR g-tensor and A-tensor
Nuclear Quadrupole Interaction (EFG)
Mössbauer spectroscopy
2.7 Analysis
Molecules built from fragments
Bond energy analysis
Symmetry
Localized Molecular Orbitals
Advanced charge density and bond order analysis
2.8 Accuracy and Efficiency
Precision and Self-Consistency
Basis Set Superposition Error (BSSE)
Control of Program Flow
Technical Settings
2.9 Restarts
Restart files
