Excited-State Theory
- MRSF-TDDFT for ground and excited states
- Analytic gradients and nonadiabatic couplings
- Spin-orbit coupling roadmap
- EKT-MRSF ionization and electron affinity work
OpenQP Software
Open Quantum Platform
OpenQP is a quantum chemistry platform featuring MRSF-TDDFT and an open-source ecosystem for practical excited-state calculations.
MRSFmixed-reference spin-flip TDDFT
NACnonadiabatic coupling workflows
QMMMembedded excited-state dynamics
HPCOpenMP, MPI, and optimized kernels
Capabilities
What the software page should communicate
Production Engine
- HF and DFT ground-state workflows
- Geometry optimization, transition states, and conical intersections
- LibXC, DFT-D4, Molden, OpenMP, MPI, and BLAS/LAPACK integration
- Python-driven testing, examples, and reproducible references
Performance Track
- Integral routing and spherical-basis modernization
- Davidson and response-kernel performance
- GPU-oriented exchange-correlation and J/K exploration
- Benchmark-backed release validation
Citation
Make citation and adoption easy
The new site should make the core OpenQP citation, method citations, installation routes, examples, and validation notes visible from one place.
