# Lux TDDFT Santander Campaign

This campaign computes Lux-owned UV/visible spectra for molecules that are
practical in Santander, Colombia field spectroscopy: petroleum aromatics from
the Middle Magdalena setting, gold/mining ligands, soil organic acids, cacao
and coffee metabolites, crop pigments, agrochemicals, and water-quality
analytes.

## Production Method

- Geometry source: PubChem SMILES resolved into ETKDG/MMFF or UFF RDKit 3D
  geometries, frozen into `campaign_jobs.jsonl`.
- Engines: PySCF RKS/UKS DFT and TDDFT.
- Method profiles: B3LYP/6-31G*, PBE0/6-31G*, CAM-B3LYP/6-31G*,
  B3LYP/def2-SVP, wB97X/6-31G*, and M06-2X/6-31G*.
- States: 16 singlet excited states per calculation unless a future heavy
  element/ECP tier overrides the method.
- Fallback: TDA is allowed only if a TDDFT solve fails; the actual model is
  recorded per spectrum.
- License: CC0-1.0 for Lux-generated records.

## LuxNode Correction Model

The records are computed stick spectra convolved to a LuxNode v0 UV/VIS grid.
Before comparing a measured LuxNode scan to the dataset, apply:

1. Dark subtraction and lamp/reference normalization.
2. Wavelength calibration from LED/Hg-Ar or equivalent standards.
3. Baseline and scattering removal for turbid liquids, soils, and plant
   extracts.
4. Cuvette/window cutoff handling: plastic visible cuvettes above about 340 nm,
   quartz UV cuvettes above about 190 nm.
5. Line-spread convolution matching the C16767MA/C12880MA effective FWHM.
6. Empirical solvent/pH offsets learned from measured standards such as
   benzene, phenol, caffeine, riboflavin, nitrate, catechol, and humic proxies.

Heavy-element complexes, Hg/Au/Cd/Pb species, and full metalloporphyrins remain
future ECP/relativistic tiers. The v0.2 campaign emphasizes molecules that can
be computed reproducibly with the current PySCF stack while still covering the
field chemistry we expect LuxNode users to sample.
