Symmetric group approach to relativistic CI. I. General formalism

General formulas for matrix elements of spin-dependent operators in a basis of spin-adapted antisymmetrized products of orthonormal orbitals are derived. The resulting formalism may be applied to construction of the Hamiltonian matrices both for Pauli and for projected no-pair relativistic configuration interaction methods. From a formal point of view, it is a generalization of the symmetric group approach to the CI method for the case of spin-dependent Hamiltonians. © 1997 John Wiley & Sons, Inc.