Open Quantum Platform
OpenQP
Quantum chemistry for electronic structure, spectroscopy, molecular structures and dynamics. Choose the method your problem needs, from HF and DFT to correlated and multiconfigurational treatments, through a common input format and Python API.
Electronic structure
HF, DFT, MP2, coupled cluster, CASSCF and perturbative multireference treatments; TDDFT, spin-flip and mixed-reference excited states.
Structures & properties
Supported ground- and excited-state gradients, native optimization, reaction paths, vibrational analysis and molecular properties.
Dynamics & workflows
Ground-state and nonadiabatic dynamics, supported QM/MM environments, canonical .oqp input and a Python API for automated calculations.
A signature OpenQP capability
MRSF-TDDFT
A flagship implementation from the method’s creators. Multiconfigurational ground and excited states with the practicality of linear-response theory.
Compiled numerical kernels, OpenMP/MPI parallel execution and BLAS/LAPACK linear algebra.
Computing setup →States & derivatives
Analytic gradients
Ground- and excited-state structures, reaction paths and conical-intersection searches.
UMRSF-TDDFT
An unrestricted-reference variant, with energies and analytic gradients for supported functionals.
Spectroscopy & electronic analysis
Dyson orbitals · MRSF-EKT
State-specific Dyson orbitals and electron-removal or attachment energies for analysing ionisation and electron affinity.
X-ray absorption · XAS
Core excitations and element-specific spectra, including core-hole relaxation protocols.
Spin–orbit coupling · SOC
Spin–orbit matrix elements and spin-mixed states for studying intersystem crossing.
Couplings & molecular dynamics
Analytic NAC
Analytic nonadiabatic coupling vectors between supported singlet MRSF states.
NAMD · QM/MM
Nonadiabatic surface hopping in gas phase or molecular environments, including supported spin–orbit dynamics.
Further MRSF developments
NC-MRSF & CV-MRSF
Noncollinear mixed-reference spin-flip TDDFT.
Core–virtual-completed MRSF-TDDFT.
Each variant has its own support: UMRSF gradients require supported functionals; analytic NAC is for supported singlet MRSF states. NC-MRSF and CV-MRSF are planned energy calculations, with no gradient or dynamics availability implied. Check your release →