Released family · 25 June 2026
OpenQP 1.2
Properties, spectroscopy and practical calculations
The 1.2 family extends the MRSF foundation with molecular properties, spectroscopy, geometry calculations, and more convenient input and Python tools.
1.2.0 properties and methods
- MRSF-EKT ionization potentials, electron affinities and Dyson-orbital output; one- and two-electron MRSF spin–orbit coupling.
- Analytic HF/DFT Hessians, vibrational frequencies and intensities, and GIAO NMR shieldings.
- Energy-only ddPCM continuum solvation; spherical-harmonic basis functions and point-group symmetry.
Geometry and numerical methods
- Built-in geometry optimisation, transition-state and crossing searches, and reaction-path calculations.
- Improved initial guesses, SCF convergence, DFT integration grids, and OpenMP work distribution.
- Linux and macOS packaging in 1.2.0; Windows installers were not included in that release.
1.2.1 update
- Readable .oqp inputs and a high-level Python API; standalone MP2 and spin-component-scaled variants.
- MRSF surface-hopping NAMD, SOC-NAMD and ESPF QM/MM through OpenMM, including combined SOC-NAMD-QM/MM calculations.
- MRSF state and transition density analysis, and additional QM/MM covalent-boundary controls.
1.2.0 was released on 25 June 2026; 1.2.1 followed on 18 July 2026. These historical release copies retain their accompanying GPLv3 terms. Their terms are not changed by the planned 1.4 policy.