Capabilities¶
This page summarizes what the current user manual documents. It is not a promise that every combination of method, property, and backend is available. When a workflow has limits, use the linked workflow page or keyword page for the specific input contract.
Electronic Structure¶
| Area | Status |
|---|---|
| HF and DFT | RHF, ROHF, and UHF references. |
| TDHF/TDDFT | Energy and gradient workflows for supported references. |
| SF-TDDFT and MRSF-TDDFT | Multiconfigurational ground- and excited-state energies, gradients, NACME, SOC, and optimization workflows. |
| UMRSF-TDDFT | Energy-only UHF-reference workflow. |
| MRSF-EKT | IP/EA analysis with Dyson-like orbital data. |
Properties¶
| Property | Status |
|---|---|
| Analytic gradients | Available for the supported HF/DFT and response workflows. |
| HF/DFT Hessians | Native analytic path for supported HF/DFT references. |
| Numerical Hessians | Available through the Hessian workflow. |
| NACME | MRSF-TDDFT state-coupling workflow. |
| SOC | MRSF-TDDFT one-electron and mean-field two-electron SOC. |
| Scalar relativistic correction | Spin-free DKH correction through [scf] scal_rel=1 or 2. |
| PCM/ddX | Energy-only reference-SCF path for RHF/ROHF. |
| NMR | Nuclear magnetic shielding via [properties] scf_prop=nmr. |
| IR/Raman | Frequency-analysis intensities from supported Hessian workflows. |
Geometry and Paths¶
The native optimizer is selected with [optimize] lib=oqp and supports
optimize, ts, meci, mecp, tci, neb, irc, and mep. geomeTRIC and
SciPy remain optional backends for the workflows wired to them.
Upcoming or Limited Areas¶
- Production electrostatic embedding QM/MM is an active development direction.
- PCM gradients, PCM optimizations, and state-specific excited-state PCM are not part of the first ddX energy path.
- UMRSF-TDDFT gradients and Hessians are not part of the documented production surface yet.