Explore a run · study/ports/pyscf/viv/water_631g.viv

Water against PySCF, restricted Hartree-Fock

The PySCF port test (study/ports/pyscf) at its parity size: water in 6-31G through lib/hf's rhf path, from the core-Hamiltonian guess with DIIS from the second iteration, as PySCF 2.5.0 runs it. The run ends in two checks that are steps of the program: the energy against PySCF's -75.98394849810563 within 1e-10, and the orbital energies within 1e-8.

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