Pro Tier Module
H2 Binding Curve (RHF vs Kolos-Wolniewicz)
Trace the H2 binding curve with real Hartree-Fock and read the correlation deficit honestly.
This tool runs inside GDBS Pro. What it computes and the authorities it applies are below.
The problem
Minimal-basis Hartree-Fock gets the H2 bond length right but underbinds the molecule, and many tools quietly present the energy as if it matched the exact reference.
The local-first solution
This plugin sweeps the bond length and runs restricted Hartree-Fock through the real wasm SCF engine in the browser, locates the equilibrium R_eq, and reports the energy gap to the published Kolos-Wolniewicz reference explicitly as the missing correlation energy.
What it does
Bond-length sweep with a full self-consistent-field solve at each separation
Equilibrium bond length R_eq = argmin E(R) and minimum energy
Selectable STO-3G through STO-6G minimal basis
Comparison to Kolos-Wolniewicz exact E = -1.17448 Eh at 1.401 bohr
Honest correlation-deficit percentage reported separately from numerical drift
Honest scope
Restricted Hartree-Fock recovers the bond length well but underbinds by a few percent; that gap is the missing electron-correlation energy, not arithmetic drift or a bug, and the RHF energy is never presented as matching the exact reference. A verification harness and bridge to correlated HPC methods, not a replacement for them.
Authorities cited
- Kolos, W. & Wolniewicz, L. (1968). Improved Theoretical Ground-State Energy of the Hydrogen Molecule. J. Chem. Phys. 49, 404. https://doi.org/10.1063/1.1669836 - exact non-relativistic ground-state E = -1.17448 Eh at R_eq = 1.401 bohr.
- NIST Chemistry WebBook, dissociation energy D0(H2) = 4.478 eV. https://doi.org/10.18434/T4D303
- Szabo, A. & Ostlund, N. S. (1996). Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. Dover - restricted Hartree-Fock and the correlation-energy definition E_corr = E_exact - E_RHF.
Get an email when tools like this one change
Leave your email and we will tell you when we add or update Scientific Computing & Physics tools like this one, at most once a month.
We email you once to confirm. After that, unsubscribe from any issue in one click. Your address goes to VaultSync only (privacy).
Trace the binding curve
Run the SCF sweep in the browser and save the binding curve to Sandbox, attach it to a Worklog case, or route it into a Gate client portal. Nothing is uploaded to anyone's cloud.