ALGORITHM TO SOLVE OPEN AND CLOSED-SHELL AND RESTRICTED MC-SCF EQUATIONS

An algorithm, similar to the Jacobi matrix diagonalization procedure, is presented to obtain eigenvalues and eigenfunctions for the closed- and general open-shell Hartree-Fock equations. A specific, restricted form of the MCSCF orbital equations, similar to the general open-shell HF equations, is dealt with as well. © 1979 American Institute of Physics.