Energy calculations
NC-MRSF energies
Planned energy calculations with noncollinear mixed-reference spin-flip TDDFT.
Open Quantum Platform
Quantum chemistry for ground and excited states.
OpenQP connects active method development, company-backed engineering, and the KNU research lab into one practical ecosystem for excited-state chemistry.
Coming in OpenQP 1.4
New MRSF energies. Faster calculations. Molecular dynamics in complex environments.
The next OpenQP release is planned around NC-MRSF and CVC-MRSF energy calculations, MRSF performance improvements, and accumulated bug fixes and reliability improvements for QM/MM nonadiabatic molecular dynamics.
Energy calculations
CVC-MRSF energies
Planned energy calculations with core–virtual-completed MRSF-TDDFT.
Performance development
MRSF performance
Further improvements to MRSF calculation efficiency. Release-specific benchmarks will document the supported systems and hardware.
Bug fixes & dynamics
QM/MM NAMD reliability
Accumulated QM/MM bug fixes, including covalent-boundary charge treatment, ESPF calculations, and molecular-dynamics controls.
In development · Release date to be announced. Final capabilities and supported combinations will be confirmed in the 1.4 release notes.
Software
OpenQP
Quantum chemistry with MRSF-TDDFT, analytic derivatives, nonadiabatic workflows, and performance-minded infrastructure.
Company
Open Quantum, Inc.
A company home for sustained OpenQP engineering, collaborations, consulting, training, and deployment support.
Research
KNU Lab
Theoretical chemistry research at Kyungpook National University, focused on excited states, dynamics, and practical quantum chemistry.
Development
Released methods and the next OpenQP release.
Compare version-specific capabilities and follow the development planned for 1.4.
Now
Make OpenQP easier to adopt
Polish examples, documentation, installation paths, citation guidance, and visible release notes.
Next
Prepare OpenQP 1.4
Develop NC-MRSF and CVC-MRSF energies, improve MRSF efficiency, and consolidate QM/MM NAMD fixes. Final scope will be documented at release.
Later
Connect research and product support
Give collaborators, company partners, and lab members clear paths for contribution, support, and co-development.
Capabilities
Released capabilities and 1.4 development
Excited-State Theory
- MRSF-TDDFT for ground and excited states
- Analytic gradients and nonadiabatic couplings
- MRSF spin–orbit coupling (1.2 and later)
- MRSF-EKT ionization potentials and electron affinities
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
Development for 1.4
- NC-MRSF energy calculations
- CVC-MRSF energy calculations
- MRSF calculation efficiency
- QM/MM bug fixes and NAMD reliability improvements
Selected Work
Research that anchors the platform
MRSF-TDDFT
DOI Extended Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Charge-Transfer State
M. Oh, N. Kim, Y. Jung, C. H. Choi, and S. Lee
J. Chem. Theory Comput., 2026
Dynamics
DOI Nonadiabatic Dynamics of Uracil in Aqueous Solution from QM/MM in Periodic Boundary Conditions Combined with Mixed-Reference Spin-Flip TDDFT
S. Bonfrate, W. Park, M. Mazaherifar, N. Ferre, C. H. Choi, and M. Huix-Rotllant
ChemRxiv, 2026
Dynamics
DOI Oxidation-State-Controlled Janus Behavior in Eumelanin: Nonadiabatic Branching between Photoprotection and Photoreactivity
M. Farmani and C. H. Choi
J. Phys. Chem. Lett. 2026, 17, 6284-6290
XAS
DOI Benchmarking Core-Level X-ray Absorption with MRSF-TDDFT, RASPT2, and Stochastic GAS Using the XABOOM Set
M. Alias-Rodriguez, F. Montorsi, W. Park, O. Weser, L. Bonfirraro, A. Nenov, M. Garavelli, and C. H. Choi
ChemRxiv, 2026