Main ONETEP documentation

More experienced ONETEP users will find it useful to refer to the most recent version of the main ONETEP documentation.

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

Correlation and Constrained DFT


Transition States and NEB

Spectroscopy and Transport

Population Analysis

GPU Accelerated Code

QM/MM (TINKTEP) and polarisable embedding