SINGLE-FOCK-OPERATOR METHOD FOR MATRIX DIRAC-FOCK SELF-CONSISTENT-FIELD CALCULATIONS ON OPEN-SHELL ATOMS

A generalized coupling operator method is employed to construct a sing le Fock operator for matrix Dirac-Fock self-consistent-field calculati ons on general open-shell multiplet states of atoms. The approach hand les any number of open electronic shells. The matrix Dirac-Fock proced ure is implemented with analytic basis sets of Gaussian-type functions for expansion of the large and small components of the Dirac four-spi nors. Open-shell Dirac-Fock calculations in the single-Pock-operator f ormalism are performed on the ground and low-lying excited states of L i, B, Na, Al, K, Ga, and In.