This runs a full self-consistent density-functional theory solve on the water molecule (H2O) and compares the result against published reference values. It runs entirely in your browser - no install, no queue, deterministic - so a researcher can sanity-check a functional and basis set in seconds before handing the larger problem to an HPC code.
A full self-consistent DFT solve (VWN5 correlation) on H2O: LDA/STO-3G within 0.135%, B3LYP/6-31G* within 0.312%, B3LYP/def2-SVP within 0.301% - all well under a 3% tolerance, full SCF converged. Not a lookup.
The solve is a self-consistent field (SCF) density-functional theory calculation on H2O using VWN5 correlation. Results are reported for the LDA functional with the STO-3G basis (within 0.135%), and for the B3LYP hybrid functional with the 6-31G* basis (within 0.312%) and the def2-SVP basis (within 0.301%). All three converge the full SCF and agree with the reference values to well under a 3% tolerance. This is a computed solve, not a lookup.
Molecular DFT for teaching and quick checks; the converged crystal lattice constant is the HPC handoff. GDBS is a bridge to production codes (VASP, QE, GPAW), not a replacement.
Open the engine and run the same self-consistent solve yourself. It is deterministic and runs in your browser.
Open density-functional theory in GDBS See the full validation matrix