ORCA as a second classical engine, and a Run screen that shows the whole project
- Qemica can now drive ORCA. If you have your own licensed copy installed, it sits beside PySCF as a second classical engine and serves the full range of calculation types — energies, optimizations, frequencies, transition states, reaction paths, dynamics, excited states, NMR — with the input file rendered in the app so you can read it, edit it, and know exactly what was run. Qemica does not include, download or host ORCA: you install a copy you registered for and point Config → Engines at the executable. Results from an ORCA run are excluded from the contribution pipeline, as its licence requires.
- The Run screen is now a table of every molecule in the project, not just the jobs you submitted this session. It sorts by name, status or date, filters by status, method and device, and gives each molecule a lifecycle — empty, geometry prepared, ready to submit, in queue, running, complete, error. Close the app and it is all still there.
- An independent expert review of the ORCA integration found result fields that were wrong or empty, and they are fixed. Entropy was reported as a quantity 298 times too large: ORCA publishes the entropy TERM (temperature times entropy, an energy) and Qemica stored it in a field measured per kelvin, so water read 0.0214 rather than 7.19e-5 Hartree per kelvin — and the same molecule disagreed with itself by that factor depending on which engine ran it.
- Thermochemistry ignored the temperature and pressure you set. The conditions never reached the input file, so ORCA evaluated free energies at its own 298.15 K while the recipe recorded whatever you had chosen — a plausible wrong number that propagated into every derived quantity built on it, including solvation free energies, binding energies, pKa and redox cycles.
- Triplet excited states were labelled as singlets, because the multiplicity ORCA reports was read and then discarded, so a triplet appeared as a dark low-lying singlet. The polarizability could never appear at all — the app asked ORCA to compute it and no code read it back. NMR anisotropy was reported as zero for every nucleus while ORCA was printing it. Open-shell orbital ladders rendered empty with a live but inert alpha/beta toggle above them. Reaction-path, trajectory and vibrational-mode data are read properly: molecular dynamics energies were all zero on a frame counter mislabelled as femtoseconds, the intrinsic reaction coordinate axis was a step index under a column headed in angstroms, and per-frame temperature now comes from the file that actually contains it.
- Recipes ORCA rejects are now refused while you compose them, rather than after the queue: a resolution-of-identity approximation on a hybrid functional, RIJK without the auxiliary basis ORCA cannot infer, dispersion corrections a functional has no parameters for, and coupled cluster on a minimal basis — that last one exiting with a success code while having failed. The SCAN functional was rejected by ORCA on every recipe because it is spelled differently there, and geometry constraints, frozen-core choices and thermochemistry conditions were all being dropped on the way to the input file. Each of these was found by running the generated input through a real ORCA, which is now part of the test suite. Engine 0.1.5.