TD-DFT UV-Vis

5-30 minutesPaperCodeProduction Ready

UV-Vis absorption spectrum prediction

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_psi4_td_scf_tda
Storage: <5
Strategy: shared Psi4 1.9.1 CPU SIF at /media/nik/seagate_nik/bio_server/containers/shared/psi4_1.9.1.sif
Next: Production Ready for scoped Psi4 water/default molecule mode. Optional hardening: expose uploaded molecule geometry and method/basis/state controls in the UI.

No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 SOP batch recheck: backend inventory found no staged TD-DFT runner/QM SIF/artifacts. Psi4 supports TD-SCF/TD-DFT, but no direct smoke exists. Kept Smoke Pending. 2026-07-05 18:29 +08:00 backend re-audit: no staged TD-DFT runner/QM SIF/artifacts or API artifacts found; Psi4 link exists but no validation. Kept Smoke Pending. 2026-07-06 17:45 +08:00 direct Slurm smoke passed. Job 466, run /media/nik/seagate_nik/bio_server/runs/td-dft-uv-vis/smoke_20260706_174500. Used shared Psi4 1.9.1 SIF. Water TD-HF/STO-3G with TDA and 3 states produced psi4_td.out, summary.json, and results.csv with finite excitation energies/oscillator strengths. Sanity: state energies 13.1922, 15.1512, 16.7734 eV; oscillator strengths 0.003545, 1.914889e-25, 0.077202. Promote to Runner Adapter Pending; API/runner wiring remains next. 2026-07-08T12:55:51+08:00: Production Ready promotion: backend runner API job 289f74b7fc94 / Slurm job 559 completed using the shared Psi4 1.9.1 SIF and absolute /opt/conda/bin/python interpreter. Slurm stderr was zero-byte; Slurm stdout only contained Psi4 thread/memory banner lines; Psi4 1.9.1 TD-HF/STO-3G TDA on water produced 3 finite excited states from 13.192161522072317 to 16.773359093537383 eV.