Explore a run · scf/story_water.viv

Water, restricted Hartree-Fock

The Hartree-Fock energy of water in the 6-31G basis, from the core-Hamiltonian guess, using lib/hf. The self-consistent field loop builds J and K, forms the Fock matrix, extrapolates it with DIIS and solves for new orbitals until the density stops changing.

Walk through the run: the program on one map, with a camera that follows each call and line as it runs.