ONETEP Documentation
7.1
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 Accelerated Code
QM/MM (TINKTEP) and Polarisable Embedding
TINKTEP and polarisable embedding: linear-scaling QM/polarisable-MM
Properties
Relaxation
Density Functional Tight Binding (DFTB)
Performance considerations
Developer Area
ONETEP Documentation
QM/MM (TINKTEP) and Polarisable Embedding
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QM/MM (TINKTEP) and Polarisable Embedding
Contents:
TINKTEP and polarisable embedding: linear-scaling QM/polarisable-MM