OQ OpenQP Open Quantum Platform

Released family ยท 11 March 2025

OpenQP 1.0

The MRSF-TDDFT foundation

All versionsUpcoming 1.4

The inaugural OpenQP release establishes the Fortran calculation engine and Python tools for ground- and excited-state quantum chemistry centred on MRSF-TDDFT.

Ground and excited states

  • HF and DFT ground-state calculations with LibXC functionals.
  • MRSF-TDDFT and DTCAM-series functionals for multiconfigurational ground and excited electronic states.
  • MRSF nonadiabatic-coupling calculations for photochemical applications.

Molecular structures

  • Geometry optimisation, transition-state searches and conical-intersection searches using SciPy and DL-Find.
  • DFT-D4 dispersion corrections and Molden-format output for molecular visualisation.
  • Python scripting through PyOQP, with OpenMP/MPI parallel execution and BLAS/LAPACK integration.

Released on 11 March 2025. This is a historical capability summary, not a current installation guide. Later SOC and MRSF-EKT features must not be inferred from the 1.0 roadmap. The original GPLv3 terms remain attached to existing copies.

OpenQP platform paperAvailable downloads