Welcome to VOTCA’s documentation!

VOTCA is a software package which focuses on the analysis of molecular dynamics data, the development of systematic coarse-graining techniques, excited-state electronic structure (DFT and GW-BSE, also in quantum-classical embedding), and methods for simulating charge and exciton transport in disordered molecular materials. It is written in C++, with Python interfaces and helper scripts.

VOTCA on Wikipedia.

The legacy VOTCA-CTP code can be found here.

For an installation guide see here.

If you use VOTCA, please cite B. Baumeier et al., VOTCA: multiscale frameworks for quantum and classical simulations in soft matter, J. Open Source Softw. 9, 6864 (2024), doi:10.21105/joss.06864. Every xtp_run, xtp_tools and xtp_parallel run also lists the papers of the methods it used (see the citations section of the XTP manual).