This computes the restricted Hartree-Fock self-consistent-field (SCF) total energy of the H2 molecule from analytic Gaussian integrals, entirely in your browser. A researcher gets a deterministic electronic-structure result with no install and no cluster queue - a bridge for checking a setup before committing to HPC.
Matches Szabo & Ostlund Table 3.17 to < 0.5%. The atomic HF limit is also reached: an even-tempered basis comes within ~30 microHartree of the Kolos-Wolniewicz / Clementi-Roetti limit.
A real restricted Hartree-Fock SCF is run with analytic Gaussian integrals over the STO-3G basis. The converged H2 total energy is -1.1175 Ha, reproducing Szabo & Ostlund Table 3.17 to better than 0.5%. The atomic Hartree-Fock limit is independently reached, with an even-tempered basis reaching to ~30 microHartree of the Kolos-Wolniewicz / Clementi-Roetti limit.
The 0.5% gap from the STO-3G energy to the exact Kolos-Wolniewicz value of -1.17448 Ha is the Hartree-Fock correlation-method error - it reflects missing electron correlation, not numerical error. This is stated honestly: Hartree-Fock omits correlation by construction, and the remaining difference is a property of the method, not of the implementation.
The computation is deterministic and runs in your browser.
Open electronic structure (DFT/HF) in GDBS See the full validation table