Contents:
Starting with ONETEP
Working with GitHub
Ground State Calculation Setup
Correlation and Constrained DFT
Dynamics
Transition States and NEB
Spectroscopy and Transport
Population Analysis
GPU Acceleration
QM/MM (TINKTEP) and Polarisable Embedding
Properties
Energy Decomposition Analysis (EDA)
Electron Localisation Descriptors
Relaxation
Density Functional Tight Binding (DFTB)
Performance considerations
Developer Area
ONETEP Keyword List
ONETEP Documentation
Properties
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Properties
Contents:
Energy Decomposition Analysis (EDA)
Electron Localisation Descriptors