Explore a run · scf/story_casida.viv

Water, Casida excitation energies

The singlet and triplet excitation energies of water in 6-31G, at the post's size, using lib/hf and lib/hf/casida. From the RHF ground state it moves the integrals to the orbital basis, builds the Casida matrices A and B, and solves the Tamm-Dancoff problem (A alone) and time-dependent Hartree-Fock (A and B, folded into a symmetric problem).

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