In development
Analytic nc-CV gradients
Analytic nuclear gradients and geometry optimization for supported nc-CV-MRSF states are being developed and validated. Coupling vectors and Hessians are outside this gradient preview.
Upcoming version 1.4.0
New cutting-edge
quantum technologies.
The next OpenQP brings together new electronic-structure methods and broader calculations in molecular environments.
Development preview · Updated 5 November 2026. The final 1.4.0 feature set and supported method combinations will be confirmed with the release.
Featured development
nc-CV-MRSF-TDDFT
Noncollinear response.
Completed core-virtual space.
A broader MRSF description of electronic states.
nc-CV-MRSF-TDDFT combines noncollinear MRSF response with a completed core-virtual response space. The development includes nc-MRSF, CV-MRSF and combined nc-CV modes for singlet and triplet energy calculations.
Analytic nuclear gradients and geometry optimization are part of the current development programme. They remain under validation and are presented here as upcoming capabilities.
Developments shaping OpenQP 1.4.0
Integrated in development
DFT-D3(BJ) and DFT-D4
Dispersion corrections with energy and analytic-gradient calculations, connected to the regular input and supported frequency-analysis workflows.
Integrated in development
QM/MM conical intersections
Minimum-energy conical-intersection searches for supported two-state QM/MM systems, bringing excited-state crossing searches into molecular environments.
Integrated in development
More reliable nonadiabatic dynamics
Improved continuation of MRSF dynamics and checks on electronic-state overlap, with diagnostics for steps that cannot be propagated reliably.
In development
MRSF in a dielectric environment
Continuum-solvation work for MRSF energies and supported derivatives, including state-specific treatments. Method combinations and derivative scope are still being finalized.
Explore the science behind OpenQP.
Find method references, existing calculation guides and the research behind the next generation of OpenQP.