## Main ONETEP documentation

Can be found here.

## Starting with ONETEP

Absolute beginners should refer to the starting with ONETEP guide.

For general help on standard total energy and force calculations, see the tutorials and the list of input variables.

If you are compiling and running ONETEP in a parallel processing environment, see the advice on environment variables and other settings to consider when launching ONETEP.

## Documentation for specific functionality

Below are various documents outlining the use of specific elements of functionality:

### Ground State Calculation Setup

- Pseudoatomic solver
- Conduction NGWF optimisation
- Finite-temperature Ensemble-DFT calculations
- AQUA-FOE calculations
- Density kernel and Hamiltonian mixing (kernel_diis)
- Empirical dispersion corrections
- Van der Waals density functional calculations
- Realspace local pseudopotentials
- Implicit solvation: (v6.0.0+) | older versions | examples
- Spherical-wave resolution of identity (SWRI), distributed multipole analysis (DMA), and Hartree-Fock exchange (HFx)
- Species-dependent scissor shifts
- Embedded mean-field theory

### Correlation and Constrained DFT

- DFT+U calculations (also called LDA+U)
- Constrained DFT keyword list (work in progress)
- Constrained DFT input file checklist (work in progress)

### Dynamics

### Transition States and NEB

### Spectroscopy and Transport

- Local and partial density of states calculations
- Linear-response time-dependent DFT calculations (lr_tddft)
- Electron energy loss spectroscopy (EELS)
- Electronic transport calculations in ONETEP
- Spectral function unfolding

### Population Analysis

- Natural bond orbital (NBO) calculations
- Density-derived electrostatic and chemical electron density partitioning (DDEC)