contracted Gaussian atomic orbital basis sets
• calculation of one- and two-electron integrals
• the construction of a Hamiltonian core initial molecular orbital (MO) guess, or the option for the student to provide their own initial MO guess
• calculation of the orthogonalized Fock matrix
• diagonalization of the Fock matrix to generate new MOs, the density matrix, and the total energy of the system
• use the new MOs to recalculate the Fock matrix, generate new MOs, and calculate the new energy.